rac-potassium (2R)-2-aminobutanedioic acid

• ChemBase ID: 797575
• Molecular Formular: C4H7KNO4+
• Molecular Mass: 172.20098
• Monoisotopic Mass: 172.00121439
• SMILES: N[C@@H](CC(=O)O)C(=O)O.[K+]
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)N.[K+]
• InChI: InChI=1S/C4H7NO4.K/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+1/t2-;/m0./s1
• InChIKey: TXXVQZSTAVIHFD-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rac-potassium (2R)-2-aminobutanedioic acid
• IUPAC Traditional name: rac-potassium D-aspartic acid
• Synonyms: Potassium hydrogen DL-aspartate

Database IDs

• CAS Number: 923-09-1

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 26.5327 cm^3
• Polarizability: 10.896484 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%