(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid

C19H21NO3 — CID 683517

IUPAC(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(C)c(NC(=O)C[C@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H21NO3/c1-13-8-9-14(2)17(10-13)20-18(21)12-16(19(22)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyUQQQUOPKAOSXDB-INIZCTEOSA-N
MW311.38 g/mol
LogP3.58
Rot. Bonds6

About (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid

(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid (PubChem CID 683517) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
PubChem CID683517
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(C)c(NC(=O)C[C@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H21NO3/c1-13-8-9-14(2)17(10-13)20-18(21)12-16(19(22)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyUQQQUOPKAOSXDB-INIZCTEOSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7787033
2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid
CID 166273937
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid
CID 93036375
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
3-amino-N-(2,5-dimethylphenyl)butanamide
CID 60835673
4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 2857117
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
(3R)-N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-3-methylbutanamide
CID 7315903
methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
benzyl-[2-(2,5-dimethylanilino)-2-oxoethyl]-ethylazanium
CID 8541334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid (CID 683517) is (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid is Cc1ccc(C)c(NC(=O)C[C@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is UQQQUOPKAOSXDB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-8-9-14(2)17(10-13)20-18(21)12-16(19(22)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid?
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 683517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).