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

• ChemBase ID: 207794
• Molecular Formular: C20H30ClFN4O3
• Molecular Mass: 428.9286032
• Monoisotopic Mass: 428.19904674
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C)CC1)[C@@H](N)C(C)C.Cl
• Canonical SMILES: C[C@@H](C(=O)Nc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N.Cl
• InChI: InChI=1S/C20H29FN4O3.ClH/c1-12(2)17(22)20(28)25-10-8-14(9-11-25)19(27)23-13(3)18(26)24-16-6-4-15(21)5-7-16;/h4-7,12-14,17H,8-11,22H2,1-3H3,(H,23,27)(H,24,26);1H/t13-,17-;/m0./s1
• InChIKey: BPIBBCVQTLEREJ-KYLFUZKPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263704
• PubChem CID: 52994031

CALCULATED PROPERTIES

• Acid pKa: 12.177407
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6565245
• LogD (pH = 7.4): -0.0718816
• Log P: 1.062789
• Molar Refractivity: 105.2815 cm^3
• Polarizability: 40.23032 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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