2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid

C11H13ClN2O3 — CID 115179376

IUPAC2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C(N)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-14(10(15)9(13)11(16)17)6-7-2-4-8(12)5-3-7/h2-5,9H,6,13H2,1H3,(H,16,17)
InChIKeyYECZEBCZOOVSIO-UHFFFAOYSA-N
MW256.69 g/mol
LogP0.71
Rot. Bonds4

About 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid

2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 115179376) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID115179376
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C(N)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-14(10(15)9(13)11(16)17)6-7-2-4-8(12)5-3-7/h2-5,9H,6,13H2,1H3,(H,16,17)
InChIKeyYECZEBCZOOVSIO-UHFFFAOYSA-N
XLogP0.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179409
2-acetamido-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 78768765
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
N-[(4-chlorophenyl)methyl]-N-methyl-3,3-diphenylpropanamide
CID 43909696
N-[(4-chlorophenyl)methyl]-2-hydrazinyl-N-methyl-2-oxoacetamide
CID 61414861
N-benzyl-2-(4-chloroanilino)-N-methylpropanamide
CID 78786179
(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 104965970
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 61146195
(2R)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 78973192
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid (CID 115179376) is 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid is CN(Cc1ccc(Cl)cc1)C(=O)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is YECZEBCZOOVSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-14(10(15)9(13)11(16)17)6-7-2-4-8(12)5-3-7/h2-5,9H,6,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid?
2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 256.69 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115179376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).