propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate

C13H17ClN2O3 — CID 126673392

IUPACpropyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
SMILESCCCOC(=O)C(N)CC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H17ClN2O3/c1-2-5-19-13(18)11(16)7-12(17)9-4-3-8(14)6-10(9)15/h3-4,6,11H,2,5,7,15-16H2,1H3
InChIKeyBEIBSAPGGPWVMD-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.78
Rot. Bonds6

About propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate

propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate (PubChem CID 126673392) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
PubChem CID126673392
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namepropyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
SMILESCCCOC(=O)C(N)CC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H17ClN2O3/c1-2-5-19-13(18)11(16)7-12(17)9-4-3-8(14)6-10(9)15/h3-4,6,11H,2,5,7,15-16H2,1H3
InChIKeyBEIBSAPGGPWVMD-UHFFFAOYSA-N
XLogP1.78
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673188
propyl 2-amino-4-chlorobenzoate
CID 28690133
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
CID 145273558
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931095
N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide
CID 145273557
(2-amino-4-chlorophenyl)-(4-propoxyphenyl)methanone
CID 64915974
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
2-amino-1-(2-amino-4-chlorophenyl)propan-1-one
CID 105451868
1-(2-amino-4-chlorophenyl)-4,4-dimethylpentan-1-one
CID 64915000
3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
CID 105466420

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate (CID 126673392) is propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate is CCCOC(=O)C(N)CC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate?
The InChIKey is BEIBSAPGGPWVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-5-19-13(18)11(16)7-12(17)9-4-3-8(14)6-10(9)15/h3-4,6,11H,2,5,7,15-16H2,1H3.
What are the key properties of propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate?
propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate has a molecular weight of 284.74 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 126673392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).