disodium (2S)-2-aminobutanedioate

• ChemBase ID: 287295
• Molecular Formular: C4H5NNa2O4
• Molecular Mass: 177.06634
• Monoisotopic Mass: 177.00139621
• SMILES: O=C([O-])[C@@H](N)CC(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C[C@@H](C(=O)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C4H7NO4.2Na/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;/q;2*+1/p-2/t2-;;/m0../s1
• InChIKey: XMXOIHIZTOVVFB-JIZZDEOASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S)-2-aminobutanedioate
• IUPAC Traditional name: disodium L-aspartate(2-)
• Synonyms: (S)-2-Aminosuccinic acid, sodium salt

Database IDs

• CAS Number: 3792-50-5
• MDL Number: MFCD00037209
• PubChem SID: 180672826
• PubChem CID: 21806

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 48.2069 cm^3
• Polarizability: 10.658736 Å^3
• Polar Surface Area: 106.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%