(2S)-2-(3-methylphenyl)propanoate

C10H11O2- — CID 86312552

IUPAC(2S)-2-(3-methylphenyl)propanoate
SMILESCc1cccc([C@H](C)C(=O)[O-])c1
InChIInChI=1S/C10H12O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/p-1/t8-/m0/s1
InChIKeyZUWBVWNCAANKGU-QMMMGPOBSA-M
MW163.20 g/mol
LogP0.85
Rot. Bonds2

About (2S)-2-(3-methylphenyl)propanoate

(2S)-2-(3-methylphenyl)propanoate (PubChem CID 86312552) has the molecular formula C10H11O2- and a molecular weight of 163.20 g/mol. Its IUPAC name is (2S)-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(3-methylphenyl)propanoate
PubChem CID86312552
Molecular FormulaC10H11O2-
Molecular Weight163.20 g/mol
Exact Mass163.08
IUPAC Name(2S)-2-(3-methylphenyl)propanoate
SMILESCc1cccc([C@H](C)C(=O)[O-])c1
InChIInChI=1S/C10H12O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/p-1/t8-/m0/s1
InChIKeyZUWBVWNCAANKGU-QMMMGPOBSA-M
XLogP0.85
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(3-methylphenyl)propanoate 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

sodium 2-(3-methylphenyl)propanoate
CID 23706698
2-(3-aminophenyl)propanoate
CID 71650577
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
1,2-bis(3-methylphenyl)propan-1-one
CID 145487890
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate
CID 40787377
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
2-(3-methylphenyl)-2-phenylsulfanylacetate
CID 57374541
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenyl)propanoate?
The IUPAC name of (2S)-2-(3-methylphenyl)propanoate (CID 86312552) is (2S)-2-(3-methylphenyl)propanoate.
What is the SMILES notation for (2S)-2-(3-methylphenyl)propanoate?
The canonical SMILES for (2S)-2-(3-methylphenyl)propanoate is Cc1cccc([C@H](C)C(=O)[O-])c1.
What is the InChIKey of (2S)-2-(3-methylphenyl)propanoate?
The InChIKey is ZUWBVWNCAANKGU-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H12O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenyl)propanoate?
(2S)-2-(3-methylphenyl)propanoate has a molecular weight of 163.20 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 86312552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).