ChemFOnt: Showing chemical card for (2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid (CFc000232030)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:52 UTC

Chemfont ID

CFc000232030

Molecule Identification

Common Name

(2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid

Definition

(2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate	Generator
(2S)-2-[[4-[[(2R)-2-Amino-3-sulphanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulphanylbutanoate	Generator
(2S)-2-[[4-[[(2R)-2-Amino-3-sulphanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulphanylbutanoic acid	Generator

Chemical Formula

C₂₁H₂₇N₃O₃S₂

Average Molecular Weight

433.59

Monoisotopic Molecular Weight

433.149384089

IUPAC Name

2-({5-[(2-amino-3-sulfanylpropyl)amino]-[1,1'-biphenyl]-2-yl}formamido)-4-(methylsulfanyl)butanoic acid

Traditional Name

2-({5-[(2-amino-3-sulfanylpropyl)amino]-[1,1'-biphenyl]-2-yl}formamido)-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C1=C(C=C(NCC(N)CS)C=C1)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)

InChI Key

ZIXDDEATQSBHHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Biphenyl
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Thia fatty acid
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Secondary amine
Dialkylthioether
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.005 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.27	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	104.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	123.13 m³·mol⁻¹	ChemAxon
Polarizability	48.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0252501

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13810339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21839302

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid (CFc000232030)

MOL for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

3D MOL for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

3D SDF for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

3D-SDF for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

PDB for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

3D PDB for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

SMILES for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

INCHI for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

Structure for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)

3D Structure for CFc000232030 ((2S)-2-[[4-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid)