(2S)-2-{[1-(4-fluorobenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 59743
• Molecular Formular: C17H23FN2O5S2
• Molecular Mass: 418.5033232
• Monoisotopic Mass: 418.10324207
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)c1ccc(cc1)F
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O5S2/c1-26-11-8-15(17(22)23)19-16(21)12-6-9-20(10-7-12)27(24,25)14-4-2-13(18)3-5-14/h2-5,12,15H,6-11H2,1H3,(H,19,21)(H,22,23)/t15-/m0/s1
• InChIKey: QSLHZEAZEOOXRS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(4-fluorobenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(4-fluorobenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: N-({1-[(4-Fluorophenyl)sulfonyl]piperidin-4-yl}carbonyl)-L-methionine

Database IDs

• MDL Number: MFCD09853664
• PubChem SID: 162064506
• PubChem CID: 17598324

CALCULATED PROPERTIES

• Acid pKa: 3.4398477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69213784
• LogD (pH = 7.4): -2.0351608
• Log P: 1.3573507
• Molar Refractivity: 100.9937 cm^3
• Polarizability: 39.746143 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false