2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid

C15H20ClNO3S — CID 43238535

IUPAC2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-10(2)9-12(15(19)20)17-14(18)7-8-21-13-6-4-3-5-11(13)16/h3-6,10,12H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyIAEOQHXHSNEUSS-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.44
Rot. Bonds8

About 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid

2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid (PubChem CID 43238535) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
PubChem CID43238535
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-10(2)9-12(15(19)20)17-14(18)7-8-21-13-6-4-3-5-11(13)16/h3-6,10,12H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyIAEOQHXHSNEUSS-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic 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

(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
CID 43240166
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 43238727
(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 104964640
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 120505086
(2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695335
2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid
CID 65219946
3-(2-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)propanamide
CID 43390274
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid (CID 43238535) is 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCSc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The InChIKey is IAEOQHXHSNEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-10(2)9-12(15(19)20)17-14(18)7-8-21-13-6-4-3-5-11(13)16/h3-6,10,12H,7-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 43238535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).