3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid

C13H17ClN2O3 — CID 64894322

IUPAC3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
SMILESCCC(NC(=O)C(N)CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-2-11(8-4-3-5-9(14)6-8)16-13(19)10(15)7-12(17)18/h3-6,10-11H,2,7,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyOBPRFUZYEILKNU-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.71
Rot. Bonds6

About 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid

3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid (PubChem CID 64894322) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
PubChem CID64894322
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
SMILESCCC(NC(=O)C(N)CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-2-11(8-4-3-5-9(14)6-8)16-13(19)10(15)7-12(17)18/h3-6,10-11H,2,7,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyOBPRFUZYEILKNU-UHFFFAOYSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-[1-(3-chlorophenyl)propylamino]-5-oxopentanoic acid
CID 64896597
2-amino-N-[1-(3-chlorophenyl)propyl]pentanamide;hydrochloride
CID 119285536
2-amino-N-[1-(3-chlorophenyl)propyl]-3-methoxypropanamide
CID 81082683
(2R)-2-amino-N-[1-(3-chlorophenyl)propyl]-3-methylbutanamide
CID 79011821
3-amino-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119949676
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896
2-amino-N-[1-(3-chlorophenyl)propyl]-2-methylbutanamide
CID 79796813
(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22883019
(2S)-2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]pentanamide
CID 93467019
3-acetamido-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide
CID 134035215
2-amino-N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-methylpentanamide;hydrochloride
CID 119820004
methyl 4-[(1R)-1-[[2-amino-2-(3-chlorophenyl)acetyl]amino]propyl]benzoate
CID 71243030

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid (CID 64894322) is 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid is CCC(NC(=O)C(N)CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid?
The InChIKey is OBPRFUZYEILKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-11(8-4-3-5-9(14)6-8)16-13(19)10(15)7-12(17)18/h3-6,10-11H,2,7,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid?
3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64894322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).