(2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-fluorophenyl)methyl]-3-methylbutanamide hydrochloride

• ChemBase ID: 209680
• Molecular Formular: C23H36ClFN4O3S
• Molecular Mass: 503.0733432
• Monoisotopic Mass: 502.21806793
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)NCc1c(F)cccc1)C(C)C.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccccc1F)C(C)C)N.Cl
• InChI: InChI=1S/C23H35FN4O3S.ClH/c1-15(2)20(22(30)26-14-17-6-4-5-7-18(17)24)27-21(29)16-8-11-28(12-9-16)23(31)19(25)10-13-32-3;/h4-7,15-16,19-20H,8-14,25H2,1-3H3,(H,26,30)(H,27,29);1H/t19-,20-;/m0./s1
• InChIKey: NHQALVKYUQDDAS-FKLPMGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-fluorophenyl)methyl]-3-methylbutanamide hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-fluorophenyl)methyl]-3-methylbutanamide hydrochloride

Database IDs

• PubChem SID: 164265590
• PubChem CID: 52994081

CALCULATED PROPERTIES

• Acid pKa: 12.184738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2447509
• LogD (pH = 7.4): 0.37605256
• Log P: 1.421122
• Molar Refractivity: 125.4244 cm^3
• Polarizability: 48.80546 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds