(2S)-2-anilino-4-oxo-4-phenylbutanoate

C16H14NO3- — CID 7085378

IUPAC(2S)-2-anilino-4-oxo-4-phenylbutanoate
SMILESO=C(C[C@H](Nc1ccccc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C16H15NO3/c18-15(12-7-3-1-4-8-12)11-14(16(19)20)17-13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,19,20)/p-1/t14-/m0/s1
InChIKeyYYAFDCGSVCYUOR-AWEZNQCLSA-M
MW268.29 g/mol
LogP1.49
Rot. Bonds6

About (2S)-2-anilino-4-oxo-4-phenylbutanoate

(2S)-2-anilino-4-oxo-4-phenylbutanoate (PubChem CID 7085378) has the molecular formula C16H14NO3- and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-2-anilino-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2S)-2-anilino-4-oxo-4-phenylbutanoate
PubChem CID7085378
Molecular FormulaC16H14NO3-
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name(2S)-2-anilino-4-oxo-4-phenylbutanoate
SMILESO=C(C[C@H](Nc1ccccc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C16H15NO3/c18-15(12-7-3-1-4-8-12)11-14(16(19)20)17-13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,19,20)/p-1/t14-/m0/s1
InChIKeyYYAFDCGSVCYUOR-AWEZNQCLSA-M
XLogP1.49
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate
CID 78468136
(2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate
CID 6953456
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
3-anilino-4,4-dimethyl-1-phenylpentan-1-one
CID 23635304
(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
CID 6920439
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-2-anilino-5-hydroxy-4-oxopentanoic acid
CID 71062761
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2R)-2-anilinopropanoate
CID 6946450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-4-oxo-4-phenylbutanoate?
The IUPAC name of (2S)-2-anilino-4-oxo-4-phenylbutanoate (CID 7085378) is (2S)-2-anilino-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2S)-2-anilino-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2S)-2-anilino-4-oxo-4-phenylbutanoate is O=C(C[C@H](Nc1ccccc1)C(=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-2-anilino-4-oxo-4-phenylbutanoate?
The InChIKey is YYAFDCGSVCYUOR-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H15NO3/c18-15(12-7-3-1-4-8-12)11-14(16(19)20)17-13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,19,20)/p-1/t14-/m0/s1.
What are the key properties of (2S)-2-anilino-4-oxo-4-phenylbutanoate?
(2S)-2-anilino-4-oxo-4-phenylbutanoate has a molecular weight of 268.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 7085378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).