methyl 2-[(2S)-2-aminopropanamido]acetate

• ChemBase ID: 289949
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: O=C(OC)CNC(=O)[C@@H](N)C
• Canonical SMILES: COC(=O)CNC(=O)[C@@H](N)C
• InChI: InChI=1S/C6H12N2O3/c1-4(7)6(10)8-3-5(9)11-2/h4H,3,7H2,1-2H3,(H,8,10)/t4-/m0/s1
• InChIKey: SEGPJFKYVJYBFH-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-2-aminopropanamido]acetate
• IUPAC Traditional name: methyl 2-[(2S)-2-aminopropanamido]acetate
• Synonyms: (S)-Methyl 2-(2-aminopropanamido)acetate

Database IDs

• CAS Number: 51513-59-8
• PubChem SID: 180675480
• PubChem CID: 13875061

CALCULATED PROPERTIES

• Acid pKa: 12.4409275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1921372
• LogD (pH = 7.4): -2.5646963
• Log P: -1.5381005
• Molar Refractivity: 38.0699 cm^3
• Polarizability: 15.367597 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%