4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid

C16H20ClNO3 — CID 103497654

IUPAC4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C16H20ClNO3/c1-10(11(2)16(20)21)15(19)18(14-7-8-14)9-12-3-5-13(17)6-4-12/h3-6,10-11,14H,7-9H2,1-2H3,(H,20,21)
InChIKeyXTXVJIRNTKKFQL-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.19
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid

4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497654) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497654
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C16H20ClNO3/c1-10(11(2)16(20)21)15(19)18(14-7-8-14)9-12-3-5-13(17)6-4-12/h3-6,10-11,14H,7-9H2,1-2H3,(H,20,21)
InChIKeyXTXVJIRNTKKFQL-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(4-chlorophenyl)methyl]-N-cyclopropyl-2-methylpropanamide
CID 62669636
(2S,3S)-2-amino-N-[(4-chlorophenyl)methyl]-N-cyclopropyl-3-methylpentanamide
CID 61163913
4-[cyclopropyl(pyridin-3-ylmethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497568
2-amino-N-[(4-chlorophenyl)methyl]-N-cyclopropylbutanediamide
CID 60938691
N-benzyl-3-chloro-N-cyclopropyl-2-methylpropanamide
CID 55110663
(2S)-2-amino-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]propanamide;hydrochloride
CID 119273120
(2S)-2-amino-N-cyclopropyl-N-[(4-methylphenyl)methyl]propanamide
CID 66568238
4-amino-N-[(4-chlorophenyl)methyl]-N-cyclopropylcyclopent-2-ene-1-carboxamide
CID 79211120
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
4-[cyclopropyl(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496341
N-cyclopropyl-2,2-difluoro-N-[(4-fluorophenyl)methyl]acetamide
CID 103603514
2-bromo-N-cyclopropyl-N-[(4-fluorophenyl)methyl]propanamide
CID 107904215

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103497654) is 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N(Cc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is XTXVJIRNTKKFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10(11(2)16(20)21)15(19)18(14-7-8-14)9-12-3-5-13(17)6-4-12/h3-6,10-11,14H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-cyclopropylamino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).