2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid

C16H16O3 — CID 67709050

IUPAC2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc([C@@H](O)c2ccccc2)c1
InChIInChI=1S/C16H16O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,15,17H,1H3,(H,18,19)/t11?,15-/m0/s1
InChIKeyKBVIDAVUDXDUPS-MHTVFEQDSA-N
MW256.30 g/mol
LogP2.96
Rot. Bonds4

About 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid

2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid (PubChem CID 67709050) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid
PubChem CID67709050
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc([C@@H](O)c2ccccc2)c1
InChIInChI=1S/C16H16O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,15,17H,1H3,(H,18,19)/t11?,15-/m0/s1
InChIKeyKBVIDAVUDXDUPS-MHTVFEQDSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-[3-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542470
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
CID 66964934
CID 66964934
CID 157056025
CID 157056025
1-[3-[hydroxy(phenyl)methyl]phenyl]ethanone
CID 58616042
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid (CID 67709050) is 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1cccc([C@@H](O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid?
The InChIKey is KBVIDAVUDXDUPS-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H16O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,15,17H,1H3,(H,18,19)/t11?,15-/m0/s1.
What are the key properties of 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid?
2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 67709050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).