3-[(2-aminophenyl)formamido]propanoic acid

• ChemBase ID: 120003
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(C(=O)NCCC(=O)O)c(N)cccc1
• Canonical SMILES: OC(=O)CCNC(=O)c1ccccc1N
• InChI: InChI=1S/C10H12N2O3/c11-8-4-2-1-3-7(8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
• InChIKey: OCZQPOVJWVLQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(2-aminophenyl)formamido]propanoic acid
• Synonyms: 3-(2-aminobenzamido)propanoic acid

Database IDs

• PubChem SID: 162214356
• PubChem CID: 13442366

CALCULATED PROPERTIES

• Acid pKa: 4.2990904
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7176144
• LogD (pH = 7.4): -2.4341803
• Log P: 0.3318837
• Molar Refractivity: 55.5175 cm^3
• Polarizability: 20.397287 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true