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

• ChemBase ID: 207800
• Molecular Formular: C23H36ClFN4O3
• Molecular Mass: 471.0083432
• Monoisotopic Mass: 470.24599693
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)C(C)C)Nc1ccc(F)cc1.Cl
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N)C.Cl
• InChI: InChI=1S/C23H35FN4O3.ClH/c1-14(2)13-19(25)23(31)28-11-9-16(10-12-28)21(29)27-20(15(3)4)22(30)26-18-7-5-17(24)6-8-18;/h5-8,14-16,19-20H,9-13,25H2,1-4H3,(H,26,30)(H,27,29);1H/t19-,20-;/m0./s1
• InChIKey: NLAJHCKTHVGUNX-FKLPMGAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263710
• PubChem CID: 52994033

CALCULATED PROPERTIES

• Acid pKa: 11.997405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.35841516
• LogD (pH = 7.4): 1.256749
• Log P: 2.316899
• Molar Refractivity: 118.9551 cm^3
• Polarizability: 45.73197 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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