3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid

C15H14ClNO2S — CID 64565605

IUPAC3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid
SMILESNc1cc(Cl)ccc1SCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H14ClNO2S/c16-11-6-7-14(13(17)8-11)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19)
InChIKeyVDRSBOXEFKOLFV-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.88
Rot. Bonds5

About 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid

3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid (PubChem CID 64565605) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid
PubChem CID64565605
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid
SMILESNc1cc(Cl)ccc1SCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H14ClNO2S/c16-11-6-7-14(13(17)8-11)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19)
InChIKeyVDRSBOXEFKOLFV-UHFFFAOYSA-N
XLogP3.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid (CID 64565605) is 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid is Nc1cc(Cl)ccc1SCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is VDRSBOXEFKOLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-11-6-7-14(13(17)8-11)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19).
What are the key properties of 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid?
3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 307.80 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 64565605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).