potassium (4S)-4-amino-4-carboxybutanoate

• ChemBase ID: 110950
• Molecular Formular: C5H8KNO4
• Molecular Mass: 185.21962
• Monoisotopic Mass: 185.00903942
• SMILES: [K+].N[C@@H](CCC(=O)[O-])C(=O)O
• Canonical SMILES: [O-]C(=O)CC[C@@H](C(=O)O)N.[K+]
• InChI: InChI=1S/C5H9NO4.K/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1
• InChIKey: HQEROMHPIOLGCB-DFWYDOINSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (4S)-4-amino-4-carboxybutanoate
• IUPAC Traditional name: potassium (4S)-4-amino-4-carboxybutanoate
• Synonyms: POTASSIUM L-GLUTAMATE

Database IDs

• CAS Number: 24595-14-0
• EC Number: 246-336-3
• PubChem SID: 162096506
• PubChem CID: 23696295

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 42.1248 cm^3
• Polarizability: 12.57248 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true