2-[(3S)-3-phenylbutanoyl]benzoic acid

C17H16O3 — CID 58351071

IUPAC2-[(3S)-3-phenylbutanoyl]benzoic acid
SMILESC[C@@H](CC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-12(13-7-3-2-4-8-13)11-16(18)14-9-5-6-10-15(14)17(19)20/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeySAVYETDKZORIPL-LBPRGKRZSA-N
MW268.31 g/mol
LogP3.76
Rot. Bonds5

About 2-[(3S)-3-phenylbutanoyl]benzoic acid

2-[(3S)-3-phenylbutanoyl]benzoic acid (PubChem CID 58351071) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(3S)-3-phenylbutanoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-phenylbutanoyl]benzoic acid
PubChem CID58351071
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-[(3S)-3-phenylbutanoyl]benzoic acid
SMILESC[C@@H](CC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-12(13-7-3-2-4-8-13)11-16(18)14-9-5-6-10-15(14)17(19)20/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeySAVYETDKZORIPL-LBPRGKRZSA-N
XLogP3.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-phenylbutanoate
CID 6950118
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107
1,4-diphenylpentane-1,2-dione
CID 141286751
2-(3-phenylbutylamino)benzoic acid
CID 63423081
methanediol;phthalic acid
CID 70525231
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
hydron;phthalic acid
CID 67386665
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-phenylbutanoyl]benzoic acid?
The IUPAC name of 2-[(3S)-3-phenylbutanoyl]benzoic acid (CID 58351071) is 2-[(3S)-3-phenylbutanoyl]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-phenylbutanoyl]benzoic acid?
The canonical SMILES for 2-[(3S)-3-phenylbutanoyl]benzoic acid is C[C@@H](CC(=O)c1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3S)-3-phenylbutanoyl]benzoic acid?
The InChIKey is SAVYETDKZORIPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16O3/c1-12(13-7-3-2-4-8-13)11-16(18)14-9-5-6-10-15(14)17(19)20/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-phenylbutanoyl]benzoic acid?
2-[(3S)-3-phenylbutanoyl]benzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-phenylbutanoyl]benzoic acid is sourced from PubChem (CID 58351071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).