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

• ChemBase ID: 244258
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(=O)(N[C@H](C(=O)O)C)OC
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)OC
• InChI: InChI=1S/C5H9NO4/c1-3(4(7)8)6-5(9)10-2/h3H,1-2H3,(H,6,9)(H,7,8)/t3-/m0/s1
• InChIKey: JAFZODJINWJNPZ-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12795173
• PubChem SID: 164300168
• PubChem CID: 13048344

CALCULATED PROPERTIES

• Acid pKa: 3.6467617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9908009
• LogD (pH = 7.4): -3.4667177
• Log P: -0.14057358
• Molar Refractivity: 31.5647 cm^3
• Polarizability: 12.569761 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.065

Product Information

• Purity: 95%