2-[(ethoxycarbonyl)amino]propanoic acid

• ChemBase ID: 51190
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(NC(C(=O)O)C)OCC
• Canonical SMILES: CC(C(=O)O)NC(=O)OCC
• InChI: InChI=1S/C6H11NO4/c1-3-11-6(10)7-4(2)5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)
• InChIKey: JYQWKPMPTMJFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethoxycarbonyl)amino]propanoic acid
• IUPAC Traditional name: 2-[(ethoxycarbonyl)amino]propanoic acid
• Synonyms: N-(Ethoxycarbonyl)-DL-alanine

Database IDs

• CAS Number: 6318-52-1
• MDL Number: MFCD09816240
• PubChem SID: 162055953
• PubChem CID: 3319023

CALCULATED PROPERTIES

• Acid pKa: 3.7830415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5023419
• LogD (pH = 7.4): -3.0538542
• Log P: 0.21623439
• Molar Refractivity: 36.3133 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%