3-[(3-amino-4-methoxyphenyl)formamido]propanoic acid

• ChemBase ID: 120085
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C(=O)(c1cc(c(cc1)OC)N)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1N)C(=O)NCCC(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-17-9-3-2-7(6-8(9)12)11(16)13-5-4-10(14)15/h2-3,6H,4-5,12H2,1H3,(H,13,16)(H,14,15)
• InChIKey: HKDAISFSLAJYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214438
• PubChem CID: 50851081

CALCULATED PROPERTIES

• Acid pKa: 2.833837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9071645
• LogD (pH = 7.4): -3.4726603
• Log P: -0.77945834
• Molar Refractivity: 61.9807 cm^3
• Polarizability: 22.948763 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds