(2R)-2-amino-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 127392
• Molecular Formular: C8H17NO3S
• Molecular Mass: 207.29048
• Monoisotopic Mass: 207.09291441
• SMILES: O=C(O)[C@@H](N)CSC(CCO)(C)C
• Canonical SMILES: OCCC(SC[C@@H](C(=O)O)N)(C)C
• InChI: InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1
• InChIKey: IFERABFGYYJODC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: felinine
• Synonyms: Felinine

Database IDs

• CAS Number: 471-09-0
• PubChem SID: 162221713
• PubChem CID: 164607
• CHEBI ID: 39390
• Chemspider ID: 144304
• Wikipedia Title: Felinine

CALCULATED PROPERTIES

• Acid pKa: 2.4986129
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6489062
• LogD (pH = 7.4): -2.655955
• Log P: -2.6488667
• Molar Refractivity: 53.2369 cm^3
• Polarizability: 21.225567 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true