2-{[(2-hydroxyethyl)(methyl)amino]methyl}-3-[(3-methoxyphenyl)carbamoyl]propanoic acid

• ChemBase ID: 225288
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: C(C(=O)O)(CC(=O)Nc1cc(OC)ccc1)CN(CCO)C
• Canonical SMILES: OCCN(CC(C(=O)O)CC(=O)Nc1cccc(c1)OC)C
• InChI: InChI=1S/C15H22N2O5/c1-17(6-7-18)10-11(15(20)21)8-14(19)16-12-4-3-5-13(9-12)22-2/h3-5,9,11,18H,6-8,10H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: GPDSAFDUGCWDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-hydroxyethyl)(methyl)amino]methyl}-3-[(3-methoxyphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 2-{[(2-hydroxyethyl)(methyl)amino]methyl}-3-[(3-methoxyphenyl)carbamoyl]propanoic acid

Database IDs

• PubChem SID: 164281198
• PubChem CID: 56763502

CALCULATED PROPERTIES

• Acid pKa: 3.0381408
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.572606
• LogD (pH = 7.4): -2.5754423
• Log P: -2.5718694
• Molar Refractivity: 82.6458 cm^3
• Polarizability: 31.490213 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds