4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid

C15H20ClNO3 — CID 103497036

IUPAC4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCC(NC(=O)C(C)C(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-4-13(11-5-7-12(16)8-6-11)17-14(18)9(2)10(3)15(19)20/h5-10,13H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGXAHRWOUBRTPQV-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.26
Rot. Bonds6

About 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid

4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497036) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497036
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCC(NC(=O)C(C)C(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-4-13(11-5-7-12(16)8-6-11)17-14(18)9(2)10(3)15(19)20/h5-10,13H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGXAHRWOUBRTPQV-UHFFFAOYSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
2-(aminomethyl)-N-[1-(4-chlorophenyl)propyl]-3-methylbutanamide
CID 65225138
2-amino-N-[1-(4-chlorophenyl)propyl]-2-phenylacetamide
CID 43704192
5-amino-N-[1-(4-chlorophenyl)propyl]-2-methylpentanamide
CID 104683907
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106
2-(4-chlorophenoxy)-N-(1-phenylpropyl)propanamide
CID 43911516
(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22883019
(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid
CID 54867988
N-[1-(4-chlorophenyl)propyl]-3-phenylbutanamide
CID 24613384
(2S)-2-(4-chlorophenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 99130933
(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 99130932
N-[1-(4-chlorophenyl)propyl]-2-methylprop-2-enamide
CID 166291370

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103497036) is 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid is CCC(NC(=O)C(C)C(C)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is GXAHRWOUBRTPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-4-13(11-5-7-12(16)8-6-11)17-14(18)9(2)10(3)15(19)20/h5-10,13H,4H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).