(2R,3R)-3-(phosphonooxy)-2-(7-sulfanylheptanamido)butanoic acid

• ChemBase ID: 126667
• Molecular Formular: C11H22NO7PS
• Molecular Mass: 343.333641
• Monoisotopic Mass: 343.08545968
• SMILES: O=C(N[C@@H](C(=O)O)[C@H](OP(=O)(O)O)C)CCCCCCS
• Canonical SMILES: SCCCCCCC(=O)N[C@H]([C@H](OP(=O)(O)O)C)C(=O)O
• InChI: InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10-/m1/s1
• InChIKey: JBJSVEVEEGOEBZ-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(phosphonooxy)-2-(7-sulfanylheptanamido)butanoic acid
• IUPAC Traditional name: coenzyme B
• Synonyms: Coenzyme B

Database IDs

• CAS Number: 104302-77-4
• PubChem SID: 162220997
• PubChem CID: 5486800; 350
• Chemspider ID: 343
• Wikipedia Title: Coenzyme_B

CALCULATED PROPERTIES

• Acid pKa: 1.3134575
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2963955
• LogD (pH = 7.4): -5.8425827
• Log P: 0.7797356
• Molar Refractivity: 77.7647 cm^3
• Polarizability: 30.934736 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true