ChemFOnt: Showing chemical card for 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid (CFc000237966)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:47 UTC

Chemfont ID

CFc000237966

Molecule Identification

Common Name

3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid

Definition

3-[(2-benzyl-1-hydroxy-3-sulfanylpropylidene)amino]propanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-[(2-benzyl-1-hydroxy-3-sulfanylpropylidene)amino]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(2-Benzyl-1-hydroxy-3-sulfanylpropylidene)amino]propanoate	Generator
3-[(2-Benzyl-1-hydroxy-3-sulphanylpropylidene)amino]propanoate	Generator
3-[(2-Benzyl-1-hydroxy-3-sulphanylpropylidene)amino]propanoic acid	Generator
3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoate	Generator
3-[(2-Benzyl-3-sulphanylpropanoyl)amino]propanoate	Generator
3-[(2-Benzyl-3-sulphanylpropanoyl)amino]propanoic acid	Generator

Chemical Formula

C₁₃H₁₇NO₃S

Average Molecular Weight

267.34

Monoisotopic Molecular Weight

267.092914585

IUPAC Name

3-(2-benzyl-3-sulfanylpropanamido)propanoic acid

Traditional Name

3-(2-benzyl-3-sulfanylpropanamido)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCNC(=O)C(CS)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16)

InChI Key

ZCTDTVUDURCGFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen 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	0.41 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	71.85 m³·mol⁻¹	ChemAxon
Polarizability	28.14 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

HMDB0258443

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid (CFc000237966)

MOL for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

3D MOL for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

3D SDF for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

3D-SDF for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

PDB for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

3D PDB for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

SMILES for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

INCHI for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

Structure for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)

3D Structure for CFc000237966 (3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid)