2-[(ethoxycarbonyl)amino]acetic acid

• ChemBase ID: 256449
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(=O)(NCC(=O)O)OCC
• Canonical SMILES: CCOC(=O)NCC(=O)O
• InChI: InChI=1S/C5H9NO4/c1-2-10-5(9)6-3-4(7)8/h2-3H2,1H3,(H,6,9)(H,7,8)
• InChIKey: RTVSUZHDJGUDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08275803
• PubChem SID: 164312359
• PubChem CID: 96472

CALCULATED PROPERTIES

• Acid pKa: 3.6925359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1585474
• LogD (pH = 7.4): -3.660995
• Log P: -0.35252985
• Molar Refractivity: 31.8194 cm^3
• Polarizability: 12.569761 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%