3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid

C15H18ClNO3S — CID 81368494

IUPAC3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)CSCc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H18ClNO3S/c16-12-5-1-10(2-6-12)8-21-9-14(18)17-13(7-15(19)20)11-3-4-11/h1-2,5-6,11,13H,3-4,7-9H2,(H,17,18)(H,19,20)
InChIKeyPHKGPGINBPZNSX-UHFFFAOYSA-N
MW327.83 g/mol
LogP2.94
Rot. Bonds8

About 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid

3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid (PubChem CID 81368494) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid
PubChem CID81368494
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)CSCc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H18ClNO3S/c16-12-5-1-10(2-6-12)8-21-9-14(18)17-13(7-15(19)20)11-3-4-11/h1-2,5-6,11,13H,3-4,7-9H2,(H,17,18)(H,19,20)
InChIKeyPHKGPGINBPZNSX-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic 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

3-[(4-chlorobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 81362129
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 81362814
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-[(4-chlorophenyl)methylsulfanyl]-N-piperidin-4-ylacetamide
CID 119388300
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
CID 43407113
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid (CID 81368494) is 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid is O=C(O)CC(NC(=O)CSCc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid?
The InChIKey is PHKGPGINBPZNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-12-5-1-10(2-6-12)8-21-9-14(18)17-13(7-15(19)20)11-3-4-11/h1-2,5-6,11,13H,3-4,7-9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid?
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid has a molecular weight of 327.83 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 81368494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).