(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid

C18H19NO3 — CID 748199

IUPAC(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
SMILESCc1ccc(C)c(N[C@@H](CC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H19NO3/c1-12-8-9-13(2)15(10-12)19-16(18(21)22)11-17(20)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyURGWRNBCRBUWRI-INIZCTEOSA-N
MW297.35 g/mol
LogP3.44
Rot. Bonds6

About (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid

(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid (PubChem CID 748199) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
PubChem CID748199
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
SMILESCc1ccc(C)c(N[C@@H](CC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H19NO3/c1-12-8-9-13(2)15(10-12)19-16(18(21)22)11-17(20)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyURGWRNBCRBUWRI-INIZCTEOSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(2,5-dimethylanilino)propanoic acid
CID 130492136
(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
CID 1088578
N-[(1R)-1-(2,5-dimethylanilino)-2-oxo-2-phenylethyl]benzamide
CID 34056194
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
(4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid
CID 143057568
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate
CID 41039140
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
2-(2-methoxyanilino)-1,4-diphenylbutane-1,4-dione
CID 11760150
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid (CID 748199) is (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid is Cc1ccc(C)c(N[C@@H](CC(=O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid?
The InChIKey is URGWRNBCRBUWRI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-8-9-13(2)15(10-12)19-16(18(21)22)11-17(20)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid?
(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 748199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).