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

• ChemBase ID: 210731
• Molecular Formular: C24H30ClFN4O3
• Molecular Mass: 476.9714032
• Monoisotopic Mass: 476.19904674
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C24H29FN4O3.ClH/c1-16(22(30)28-20-9-7-19(25)8-10-20)27-23(31)18-11-13-29(14-12-18)24(32)21(26)15-17-5-3-2-4-6-17;/h2-10,16,18,21H,11-15,26H2,1H3,(H,27,31)(H,28,30);1H/t16-,21-;/m0./s1
• InChIKey: BGDGXNJANFOKGA-ZOEDVAEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266641
• PubChem CID: 52994106

CALCULATED PROPERTIES

• Acid pKa: 12.020142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5599173
• LogD (pH = 7.4): 1.1340564
• Log P: 1.8316201
• Molar Refractivity: 120.9049 cm^3
• Polarizability: 46.108215 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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