4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid

C15H20N2O4 — CID 103496555

IUPAC4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(CNC(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-9(10(2)15(20)21)14(19)16-8-12-4-6-13(7-5-12)17-11(3)18/h4-7,9-10H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyDHEXAHBTYVPFMY-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.62
Rot. Bonds6

About 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid

4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496555) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496555
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(CNC(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-9(10(2)15(20)21)14(19)16-8-12-4-6-13(7-5-12)17-11(3)18/h4-7,9-10H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyDHEXAHBTYVPFMY-UHFFFAOYSA-N
XLogP1.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(4-acetamidophenyl)methyl]-2-aminopropanamide
CID 78969011
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide
CID 43168094
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
CID 114897148
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061147
N-[4-[(2-acetamidopropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 42936966
2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid
CID 103498386
N-[4-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277416
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407
N-[(4-acetamidophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47412659
2-[(4-acetamidophenyl)methylamino]-N-propylpropanamide
CID 43224047

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496555) is 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid is CC(=O)Nc1ccc(CNC(=O)C(C)C(C)C(=O)O)cc1.
What is the InChIKey of 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is DHEXAHBTYVPFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(10(2)15(20)21)14(19)16-8-12-4-6-13(7-5-12)17-11(3)18/h4-7,9-10H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).