(2S)-2-chloro-3-phenylpropanoic acid

C9H9ClO2 — CID 11830113

IUPAC(2S)-2-chloro-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cl)Cc1ccccc1
InChIInChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyLIDRHDRWTSPELB-QMMMGPOBSA-N
MW184.62 g/mol
LogP1.92
Rot. Bonds3

About (2S)-2-chloro-3-phenylpropanoic acid

(2S)-2-chloro-3-phenylpropanoic acid (PubChem CID 11830113) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is (2S)-2-chloro-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-chloro-3-phenylpropanoic acid
PubChem CID11830113
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name(2S)-2-chloro-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cl)Cc1ccccc1
InChIInChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyLIDRHDRWTSPELB-QMMMGPOBSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-chloro-3-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 (2S)-2-chloro-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-chloro-3-phenylpropanoic acid (CID 11830113) is (2S)-2-chloro-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-chloro-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-chloro-3-phenylpropanoic acid is O=C(O)[C@@H](Cl)Cc1ccccc1.
What is the InChIKey of (2S)-2-chloro-3-phenylpropanoic acid?
The InChIKey is LIDRHDRWTSPELB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-3-phenylpropanoic acid?
(2S)-2-chloro-3-phenylpropanoic acid has a molecular weight of 184.62 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-3-phenylpropanoic acid is sourced from PubChem (CID 11830113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).