(2S)-2-(3-benzoylphenyl)(113C)propanoic acid

C16H14O3 — CID 10706176

IUPAC(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
SMILESC[C@@H](c1cccc(C(=O)c2ccccc2)c1)[13C](=O)O
InChIInChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1/i16+1
InChIKeyDKYWVDODHFEZIM-XCHQNJAJSA-N
MW255.28 g/mol
LogP3.11
Rot. Bonds4

About (2S)-2-(3-benzoylphenyl)(113C)propanoic acid

(2S)-2-(3-benzoylphenyl)(113C)propanoic acid (PubChem CID 10706176) has the molecular formula C16H14O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is (2S)-2-(3-benzoylphenyl)(113C)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
PubChem CID10706176
Molecular FormulaC16H14O3
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
SMILESC[C@@H](c1cccc(C(=O)c2ccccc2)c1)[13C](=O)O
InChIInChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1/i16+1
InChIKeyDKYWVDODHFEZIM-XCHQNJAJSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 118272160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-benzoylphenyl)(113C)propanoic acid?
The IUPAC name of (2S)-2-(3-benzoylphenyl)(113C)propanoic acid (CID 10706176) is (2S)-2-(3-benzoylphenyl)(113C)propanoic acid.
What is the SMILES notation for (2S)-2-(3-benzoylphenyl)(113C)propanoic acid?
The canonical SMILES for (2S)-2-(3-benzoylphenyl)(113C)propanoic acid is C[C@@H](c1cccc(C(=O)c2ccccc2)c1)[13C](=O)O.
What is the InChIKey of (2S)-2-(3-benzoylphenyl)(113C)propanoic acid?
The InChIKey is DKYWVDODHFEZIM-XCHQNJAJSA-N. The full InChI is InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1/i16+1.
What are the key properties of (2S)-2-(3-benzoylphenyl)(113C)propanoic acid?
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid has a molecular weight of 255.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-benzoylphenyl)(113C)propanoic acid is sourced from PubChem (CID 10706176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).