3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid

C10H12N2O3 — CID 110480209

IUPAC3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
SMILESNc1ccc(CNC(=O)CC(=O)O)cc1
InChIInChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)6-12-9(13)5-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15)
InChIKeyYLCICKMRKZXYKU-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.36
Rot. Bonds4

About 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid

3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid (PubChem CID 110480209) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
PubChem CID110480209
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
SMILESNc1ccc(CNC(=O)CC(=O)O)cc1
InChIInChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)6-12-9(13)5-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15)
InChIKeyYLCICKMRKZXYKU-UHFFFAOYSA-N
XLogP0.36
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
CID 110480212
N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 110483777
N-[(4-aminophenyl)methyl]-2-chloroacetamide
CID 21219637
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid
CID 115163381
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373
N-[(4-aminophenyl)methyl]-3,3-dimethylbutanamide
CID 60893152
2-[(4-aminophenyl)methoxy]-N-benzylacetamide
CID 28973831
2-[(4-aminophenyl)methylsulfonyl]-N-benzylacetamide
CID 94804309
2-acetamido-N-[(4-aminophenyl)methyl]acetamide;methoxymethane
CID 143901890
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
3-(4-aminophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 28712872

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid (CID 110480209) is 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid is Nc1ccc(CNC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is YLCICKMRKZXYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)6-12-9(13)5-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15).
What are the key properties of 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid?
3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 110480209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).