(2R)-2-amino-3-(C-hydroxycarbonimidoyl)propanoic acid

• ChemBase ID: 797576
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: N[C@H](CC(=N)O)C(=O)O
• Canonical SMILES: OC(=N)C[C@H](C(=O)O)N
• InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
• InChIKey: DCXYFEDJOCDNAF-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(C-hydroxycarbonimidoyl)propanoic acid
• IUPAC Traditional name: D(-)-asparagine monohydrate
• Synonyms: D(-)-Asparagine monohydrate

Database IDs

• CAS Number: 5794-24-1

CALCULATED PROPERTIES

• Acid pKa: -1.2604349
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.1152654
• LogD (pH = 7.4): -6.1183715
• Log P: -6.1152654
• Molar Refractivity: 39.2915 cm^3
• Polarizability: 11.472032 Å^3
• Polar Surface Area: 107.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%