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

• ChemBase ID: 208439
• Molecular Formular: C21H32ClFN4O3
• Molecular Mass: 442.9551832
• Monoisotopic Mass: 442.2146968
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: C[C@@H](C(=O)Nc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N.Cl
• InChI: InChI=1S/C21H31FN4O3.ClH/c1-13(2)12-18(23)21(29)26-10-8-15(9-11-26)20(28)24-14(3)19(27)25-17-6-4-16(22)5-7-17;/h4-7,13-15,18H,8-12,23H2,1-3H3,(H,24,28)(H,25,27);1H/t14-,18-;/m0./s1
• InChIKey: HCRZKUFDYMVQIE-DJKAKHFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264349
• PubChem CID: 52994054

CALCULATED PROPERTIES

• Acid pKa: 11.999938
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2459095
• LogD (pH = 7.4): 0.36925393
• Log P: 1.4294038
• Molar Refractivity: 109.9595 cm^3
• Polarizability: 42.06324 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