2-[(carboxymethyl)(3-methoxyphenyl)amino]acetic acid

• ChemBase ID: 36445
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1cc(cc(c1)OC)N(CC(=O)O)CC(=O)O
• Canonical SMILES: COc1cccc(c1)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C11H13NO5/c1-17-9-4-2-3-8(5-9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: FNVWVUCRGDETAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)(3-methoxyphenyl)amino]acetic acid
• IUPAC Traditional name: [(carboxymethyl)(3-methoxyphenyl)amino]acetic acid
• Synonyms: N-(Carboxymethyl)-N-(3-methoxyphenyl)glycine

Database IDs

• MDL Number: MFCD12027721
• PubChem SID: 160999752
• PubChem CID: 14335112

CALCULATED PROPERTIES

• Acid pKa: 3.542148
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.339477
• LogD (pH = 7.4): -5.52342
• Log P: 0.879585
• Molar Refractivity: 59.119 cm^3
• Polarizability: 22.498936 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false