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

C10H12O2 — CID 5288102

IUPAC(2S)-2-methyl-3-phenylpropanoic acid
SMILESC[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyMCIIDRLDHRQKPH-QMMMGPOBSA-N
MW164.20 g/mol
LogP1.95
Rot. Bonds3

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

(2S)-2-methyl-3-phenylpropanoic acid (PubChem CID 5288102) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (2S)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-phenylpropanoic acid
PubChem CID5288102
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(2S)-2-methyl-3-phenylpropanoic acid
SMILESC[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyMCIIDRLDHRQKPH-QMMMGPOBSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S)-2-methyl-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

Related Compounds

Phenylacetic Acid
CID 999
Ibuprofen, (+-)-
CID 3672
Phenylpyruvic acid
CID 997
4-Phenylbutyric Acid
CID 4775
Benzenepropanoic acid
CID 107
Felbinac
CID 3332
Flurbiprofen
CID 3394
Loxoprofen
CID 3965
Sodium Phenylbutyrate
CID 5258
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Seratrodast
CID 2449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-methyl-3-phenylpropanoic acid (CID 5288102) is (2S)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-methyl-3-phenylpropanoic acid is C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-phenylpropanoic acid?
The InChIKey is MCIIDRLDHRQKPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-3-phenylpropanoic acid?
(2S)-2-methyl-3-phenylpropanoic acid has a molecular weight of 164.20 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 5288102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).