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

• ChemBase ID: 120001
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(c1cc(N)ccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C10H12N2O3/c11-8-3-1-2-7(6-8)10(15)12-5-4-9(13)14/h1-3,6H,4-5,11H2,(H,12,15)(H,13,14)
• InChIKey: VNZAGAZKYMGRFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214354
• PubChem CID: 45495163

CALCULATED PROPERTIES

• Acid pKa: 4.400177
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.382668
• LogD (pH = 7.4): -3.090042
• Log P: -0.4248203
• Molar Refractivity: 55.5175 cm^3
• Polarizability: 20.396276 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true