3-[(ethoxycarbonyl)amino]propanoic acid

• ChemBase ID: 256497
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(NCCC(=O)O)OCC
• Canonical SMILES: CCOC(=O)NCCC(=O)O
• InChI: InChI=1S/C6H11NO4/c1-2-11-6(10)7-4-3-5(8)9/h2-4H2,1H3,(H,7,10)(H,8,9)
• InChIKey: XPSPMIBZXMYETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09803374
• PubChem SID: 164312407
• PubChem CID: 233500

CALCULATED PROPERTIES

• Acid pKa: 4.237362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3989087
• LogD (pH = 7.4): -3.1232073
• Log P: -0.115517125
• Molar Refractivity: 36.5188 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%