(2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate

C17H15ClNO3- — CID 6953456

IUPAC(2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate
SMILESCc1c(Cl)cccc1N[C@@H](CC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H16ClNO3/c1-11-13(18)8-5-9-14(11)19-15(17(21)22)10-16(20)12-6-3-2-4-7-12/h2-9,15,19H,10H2,1H3,(H,21,22)/p-1/t15-/m0/s1
InChIKeyFFZQJBQRNBTWNA-HNNXBMFYSA-M
MW316.76 g/mol
LogP2.45
Rot. Bonds6

About (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate

(2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate (PubChem CID 6953456) has the molecular formula C17H15ClNO3- and a molecular weight of 316.76 g/mol. Its IUPAC name is (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate
PubChem CID6953456
Molecular FormulaC17H15ClNO3-
Molecular Weight316.76 g/mol
Exact Mass316.07
IUPAC Name(2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate
SMILESCc1c(Cl)cccc1N[C@@H](CC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H16ClNO3/c1-11-13(18)8-5-9-14(11)19-15(17(21)22)10-16(20)12-6-3-2-4-7-12/h2-9,15,19H,10H2,1H3,(H,21,22)/p-1/t15-/m0/s1
InChIKeyFFZQJBQRNBTWNA-HNNXBMFYSA-M
XLogP2.45
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 7085378
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2178787
(3S)-3-(2,3-dimethylanilino)-1,3-diphenylpropan-1-one
CID 7034965
methyl 3-(3-chloro-2-methylanilino)butanoate
CID 43536622
2-(2-methoxyanilino)-1,4-diphenylbutane-1,4-dione
CID 11760150
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide
CID 82120222
(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
CID 1088578
(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
CID 748199
2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide
CID 43113423
potassium 2-[2-(3-chloro-2-methylanilino)phenyl]acetate
CID 163956747
3-(2-chlorophenyl)-3-fluoro-1-phenylpropan-1-one
CID 154714383
copper bis(2-(3-chloro-2-methylanilino)benzoate)
CID 132532819

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate (CID 6953456) is (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate is Cc1c(Cl)cccc1N[C@@H](CC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is FFZQJBQRNBTWNA-HNNXBMFYSA-M. The full InChI is InChI=1S/C17H16ClNO3/c1-11-13(18)8-5-9-14(11)19-15(17(21)22)10-16(20)12-6-3-2-4-7-12/h2-9,15,19H,10H2,1H3,(H,21,22)/p-1/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate?
(2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 316.76 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 6953456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).