calcium (2S)-2-aminopentanedioate

• ChemBase ID: 107446
• Molecular Formular: C5H7CaNO4
• Molecular Mass: 185.19138
• Monoisotopic Mass: 185.00009869
• SMILES: [Ca+2].N[C@@H](CCC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC[C@@H](C(=O)[O-])N.[Ca+2]
• InChI: InChI=1S/C5H9NO4.Ca/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+2/p-2/t3-;/m0./s1
• InChIKey: NIDRASOKXCQPKX-DFWYDOINSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2S)-2-aminopentanedioate
• IUPAC Traditional name: calcium(2+) (S)-(+)-glutamate
• Synonyms: CALCIUM L-DIGLUTAMATE

Database IDs

• CAS Number: 19238-49-4
• EC Number: 242-905-5
• PubChem SID: 162094563
• PubChem CID: 87975

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 52.9619 cm^3
• Polarizability: 12.454562 Å^3
• Polar Surface Area: 106.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203766

MP Biomedicals Rare Chemical collection