(2S)-2-[(ethoxycarbonyl)amino]propanoic acid

• ChemBase ID: 796309
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)([C@H](C)NC(=O)OCC)O
• Canonical SMILES: C[C@@H](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)/t4-/m0/s1
• InChIKey: JYQWKPMPTMJFCY-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(ethoxycarbonyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-2-[(ethoxycarbonyl)amino]propanoic acid
• Synonyms: (S)-2-((Ethoxycarbonyl)aMino)propanoic acid

Database IDs

• CAS Number: 16639-86-4

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

Product Information

• Purity: 97%