(2S)-2-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanamido)-3-methylbutanoic acid

• ChemBase ID: 726367
• Molecular Formular: C15H20FNO3S
• Molecular Mass: 313.3876032
• Monoisotopic Mass: 313.11479273
• SMILES: [C@H](C(=O)O)(NC(=O)CCSCc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C15H20FNO3S/c1-10(2)14(15(19)20)17-13(18)7-8-21-9-11-3-5-12(16)6-4-11/h3-6,10,14H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
• InChIKey: OTZLQSFASIGBQV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanamido)-3-methylbutanoic acid
• Synonyms: (2S)-2-({3-[(4-fluorobenzyl)thio]propanoyl}amino)-3-methylbutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8986933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3422142
• LogD (pH = 7.4): -0.26509523
• Log P: 2.9491708
• Molar Refractivity: 80.8961 cm^3
• Polarizability: 31.393724 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -4.6
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8