sodium 2-amino-3-carboxypropanoate

• ChemBase ID: 797572
• Molecular Formular: C4H6NNaO4
• Molecular Mass: 155.08451
• Monoisotopic Mass: 155.01945196
• SMILES: NC(CC(=O)O)C(=O)[O-].[Na+]
• Canonical SMILES: OC(=O)CC(C(=O)[O-])N.[Na+]
• InChI: InChI=1S/C4H7NO4.Na/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+1/p-1
• InChIKey: WTWSHHITWMVLBX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-3-carboxypropanoate
• IUPAC Traditional name: sodium 2-amino-3-carboxypropanoate
• Synonyms: Sodium L-aspartate

Database IDs

• CAS Number: 3792-50-5

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 37.3698 cm^3
• Polarizability: 10.777578 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%