(2R)-2-amino-3-carbamoylpropanoic acid hydrate

• ChemBase ID: 795671
• Molecular Formular: C4H10N2O4
• Molecular Mass: 150.1332
• Monoisotopic Mass: 150.06405681
• SMILES: O.N[C@H](CC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)N.O
• InChI: InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m1./s1
• InChIKey: RBMGJIZCEWRQES-HSHFZTNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-carbamoylpropanoic acid hydrate
• IUPAC Traditional name: D-asparagine hydrate
• Synonyms: D-(-)-Asparagine Monohydrate

Database IDs

• CAS Number: 5794-24-1

CALCULATED PROPERTIES

• Acid pKa: 1.9985391
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2879124
• LogD (pH = 7.4): -4.3236184
• Log P: -4.287831
• Molar Refractivity: 28.3549 cm^3
• Polarizability: 11.510928 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%