2-[(3-amino-4-methoxyphenyl)formamido]acetic acid

• ChemBase ID: 124148
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: C(=O)(c1cc(c(cc1)OC)N)NCC(=O)O
• Canonical SMILES: COc1ccc(cc1N)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H12N2O4/c1-16-8-3-2-6(4-7(8)11)10(15)12-5-9(13)14/h2-4H,5,11H2,1H3,(H,12,15)(H,13,14)
• InChIKey: FQVQFRHDBBOANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-4-methoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3-amino-4-methoxyphenyl)formamido]acetic acid
• Synonyms: 2-(3-amino-4-methoxybenzamido)acetic acid

Database IDs

• PubChem SID: 162218501
• PubChem CID: 49651983

CALCULATED PROPERTIES

• Acid pKa: 2.459196
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6406462
• LogD (pH = 7.4): -3.8845384
• Log P: -1.2266535
• Molar Refractivity: 57.2813 cm^3
• Polarizability: 21.126305 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true