ChemFOnt: Showing chemical card for (S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid (CFc000229535)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:19 UTC

Chemfont ID

CFc000229535

Molecule Identification

Common Name

(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid

Definition

(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on (S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinate	Generator
2-({2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxypropylidene}amino)butanedioate	HMDB

Chemical Formula

C₂₀H₂₇N₃O₈

Average Molecular Weight

437.449

Monoisotopic Molecular Weight

437.179814841

IUPAC Name

2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]butanedioic acid

Traditional Name

2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]butanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)OCC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)

InChI Key

ZEQLKYSQIAZNOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzyloxycarbonyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Carbamic acid ester
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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	0.094 g/L	ALOGPS
logP	0.54	ALOGPS
logP	0.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	105.8 m³·mol⁻¹	ChemAxon
Polarizability	43.34 Å³	ChemAxon
Number of Rings	1	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

HMDB0250001

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13897414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22105228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid (CFc000229535)

MOL for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

3D MOL for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

3D SDF for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

3D-SDF for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

PDB for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

3D PDB for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

SMILES for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

INCHI for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

Structure for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)

3D Structure for CFc000229535 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid)