2-[(ethoxycarbonyl)(methyl)amino]acetic acid

• ChemBase ID: 257246
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(N(CC(=O)O)C)OCC
• Canonical SMILES: CN(C(=O)OCC)CC(=O)O
• InChI: InChI=1S/C6H11NO4/c1-3-11-6(10)7(2)4-5(8)9/h3-4H2,1-2H3,(H,8,9)
• InChIKey: JLOUYYARHWPFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethoxycarbonyl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(ethoxycarbonyl)(methyl)amino]acetic acid
• Synonyms: [(ethoxycarbonyl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09809607
• PubChem SID: 164313156
• PubChem CID: 22107645

CALCULATED PROPERTIES

• Acid pKa: 3.8251934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8067204
• LogD (pH = 7.4): -3.3794851
• Log P: -0.1288538
• Molar Refractivity: 36.7161 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%