(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate

C19H20NO3- — CID 7787033

IUPAC(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
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)/p-1/t16-/m0/s1
InChIKeyUQQQUOPKAOSXDB-INIZCTEOSA-M
MW310.37 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate

(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate (PubChem CID 7787033) has the molecular formula C19H20NO3- and a molecular weight of 310.37 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
PubChem CID7787033
Molecular FormulaC19H20NO3-
Molecular Weight310.37 g/mol
Exact Mass310.14
IUPAC Name(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
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)/p-1/t16-/m0/s1
InChIKeyUQQQUOPKAOSXDB-INIZCTEOSA-M
XLogP2.24
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6988208
2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid
CID 166273937
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
methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854
(3R)-N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-3-methylbutanamide
CID 7315903
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-oxobutanoate?
The IUPAC name of (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate (CID 7787033) is (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate 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-oxobutanoate?
The InChIKey is UQQQUOPKAOSXDB-INIZCTEOSA-M. 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)/p-1/t16-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate?
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate has a molecular weight of 310.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate is sourced from PubChem (CID 7787033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).