3-[(methoxycarbonyl)amino]propanoic acid

• ChemBase ID: 271608
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(=O)(NCCC(=O)O)OC
• Canonical SMILES: COC(=O)NCCC(=O)O
• InChI: InChI=1S/C5H9NO4/c1-10-5(9)6-3-2-4(7)8/h2-3H2,1H3,(H,6,9)(H,7,8)
• InChIKey: IMMVCLVAEGHEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methoxycarbonyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(methoxycarbonyl)amino]propanoic acid
• Synonyms: 3-[(methoxycarbonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09962325
• PubChem SID: 164327518
• PubChem CID: 14604751

CALCULATED PROPERTIES

• Acid pKa: 4.101082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8850354
• LogD (pH = 7.4): -3.5705838
• Log P: -0.4723251
• Molar Refractivity: 31.7702 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

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.302

Product Information

• Purity: 95%