calcium (2S)-2-aminobutanedioate

• ChemBase ID: 108767
• Molecular Formular: C4H5CaNO4
• Molecular Mass: 171.1648
• Monoisotopic Mass: 170.98444863
• SMILES: [Ca+2].N[C@@H](CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C[C@@H](C(=O)[O-])N.[Ca+2]
• InChI: InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2/t2-;/m0./s1
• InChIKey: OPSXJNAGCGVGOG-DKWTVANSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2S)-2-aminobutanedioate
• IUPAC Traditional name: calcium(2+) L-aspartate(2-)
• Synonyms: CALCIUM L-ASPARTATE

Database IDs

• CAS Number: 21059-46-1
• PubChem SID: 162089223
• PubChem CID: 30465

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

DETAILS

MP Biomedicals - 05208647

MP Biomedicals Rare Chemical collection