2-[(methoxycarbonyl)amino]acetic acid

• ChemBase ID: 261102
• Molecular Formular: C4H7NO4
• Molecular Mass: 133.10268
• Monoisotopic Mass: 133.03750771
• SMILES: C(=O)(NCC(=O)O)OC
• Canonical SMILES: COC(=O)NCC(=O)O
• InChI: InChI=1S/C4H7NO4/c1-9-4(8)5-2-3(6)7/h2H2,1H3,(H,5,8)(H,6,7)
• InChIKey: SBJKLBMVVHKFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00270561
• PubChem SID: 164317012
• PubChem CID: 458491

CALCULATED PROPERTIES

• Acid pKa: 3.524729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6772258
• LogD (pH = 7.4): -4.07719
• Log P: -0.70933783
• Molar Refractivity: 27.0708 cm^3
• Polarizability: 10.778443 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): -0.374

Product Information

• Purity: 95%