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

• ChemBase ID: 209571
• Molecular Formular: C25H32ClFN4O3
• Molecular Mass: 490.9979832
• Monoisotopic Mass: 490.2146968
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: O=C([C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C)NCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C25H31FN4O3.ClH/c1-17(23(31)28-16-19-7-9-21(26)10-8-19)29-24(32)20-11-13-30(14-12-20)25(33)22(27)15-18-5-3-2-4-6-18;/h2-10,17,20,22H,11-16,27H2,1H3,(H,28,31)(H,29,32);1H/t17-,22-;/m0./s1
• InChIKey: BUVAXUWZRSPDCF-ZLLYMXMVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265481
• PubChem CID: 52994078

CALCULATED PROPERTIES

• Acid pKa: 12.144262
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8530142
• LogD (pH = 7.4): 0.84096247
• Log P: 1.5385247
• Molar Refractivity: 123.9591 cm^3
• Polarizability: 47.953716 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