2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid

C13H16ClNO3S — CID 114212483

IUPAC2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid
SMILESO=C(CCc1ccccc1Cl)NC(CCS)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c14-10-4-2-1-3-9(10)5-6-12(16)15-11(7-8-19)13(17)18/h1-4,11,19H,5-8H2,(H,15,16)(H,17,18)
InChIKeyDVXVZOUYRZAXDW-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.16
Rot. Bonds7

About 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid

2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid (PubChem CID 114212483) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid
PubChem CID114212483
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid
SMILESO=C(CCc1ccccc1Cl)NC(CCS)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c14-10-4-2-1-3-9(10)5-6-12(16)15-11(7-8-19)13(17)18/h1-4,11,19H,5-8H2,(H,15,16)(H,17,18)
InChIKeyDVXVZOUYRZAXDW-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-hydroxypropanoic acid
CID 80750195
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212535
N-(1-aminopropan-2-yl)-3-(2-chlorophenyl)propanamide
CID 110833172
(2R)-5-amino-2-[3-(2-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 107830087
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212427
3-(2-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 98697568
3-(2-chlorophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61246362
3-(2-chlorophenyl)-N-(2,6-dichlorophenyl)propanamide
CID 51058277
N'-(3-aminopropanoyl)-3-(2-chlorophenyl)propanehydrazide
CID 94279919

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid (CID 114212483) is 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid is O=C(CCc1ccccc1Cl)NC(CCS)C(=O)O.
What is the InChIKey of 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid?
The InChIKey is DVXVZOUYRZAXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-10-4-2-1-3-9(10)5-6-12(16)15-11(7-8-19)13(17)18/h1-4,11,19H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid?
2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid has a molecular weight of 301.79 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).