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

• ChemBase ID: 257187
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(=O)(N(CC(=O)O)C)OC
• Canonical SMILES: CN(C(=O)OC)CC(=O)O
• InChI: InChI=1S/C5H9NO4/c1-6(3-4(7)8)5(9)10-2/h3H2,1-2H3,(H,7,8)
• InChIKey: JCEXOJXRRPCPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099610
• PubChem SID: 164313097
• PubChem CID: 14346035

CALCULATED PROPERTIES

• Acid pKa: 3.6889136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2951787
• LogD (pH = 7.4): -3.7955678
• Log P: -0.48566175
• Molar Refractivity: 31.9675 cm^3
• Polarizability: 12.569761 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%