ChemFOnt: Showing chemical card for (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester (CFc000233385)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:22 UTC

Chemfont ID

CFc000233385

Molecule Identification

Common Name

(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester

Definition

(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester, also known as 2-(2-(2-amino-3-mercapto)propylamino-3-methyl)pentyloxy-3-phenylpropionylmethionine sulfone isopropyl ester, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoate propan-2-yl ester	Generator
(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulphonylbutanoate propan-2-yl ester	Generator
(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulphonylbutanoic acid propan-2-yl ester	Generator
2-(2-(2-Amino-3-mercapto)propylamino-3-methyl)pentyloxy-3-phenylpropionylmethionine sulfone isopropyl ester	HMDB

Chemical Formula

C₂₆H₄₅N₃O₆S₂

Average Molecular Weight

559.78

Monoisotopic Molecular Weight

559.274978529

IUPAC Name

propan-2-yl 2-[2-({2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentyl}oxy)-3-phenylpropanamido]-4-methanesulfonylbutanoate

Traditional Name

isopropyl 2-[2-({2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentyl}oxy)-3-phenylpropanamido]-4-methanesulfonylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(C)(=O)=O)C(=O)OC(C)C)NCC(N)CS

InChI Identifier

InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)

InChI Key

PGOKBMWPBDRDGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Fatty acid ester
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Sulfone
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Secondary amine
Alkylthiol
Dialkyl ether
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic oxygen compound
Amine
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	2.26	ALOGPS
logP	1.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.82 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	148.88 m³·mol⁻¹	ChemAxon
Polarizability	62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253859

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3852

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester (CFc000233385)

MOL for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

3D MOL for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

3D SDF for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

3D-SDF for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

PDB for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

3D PDB for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

SMILES for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

INCHI for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

Structure for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)

3D Structure for CFc000233385 ((2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-Amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester)