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

• ChemBase ID: 209596
• Molecular Formular: C23H37ClN4O3
• Molecular Mass: 453.01788
• Monoisotopic Mass: 452.25541874
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)C)C)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: C[C@@H](C(=O)NC(c1ccccc1)C)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N.Cl
• InChI: InChI=1S/C23H36N4O3.ClH/c1-15(2)14-20(24)23(30)27-12-10-19(11-13-27)22(29)26-17(4)21(28)25-16(3)18-8-6-5-7-9-18;/h5-9,15-17,19-20H,10-14,24H2,1-4H3,(H,25,28)(H,26,29);1H/t16?,17-,20-;/m0./s1
• InChIKey: MVMMUFVRRITXLF-IKTPCEHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265506
• PubChem CID: 52994079

CALCULATED PROPERTIES

• Acid pKa: 12.803394
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2651424
• LogD (pH = 7.4): 0.35002494
• Log P: 1.4101816
• Molar Refractivity: 117.2161 cm^3
• Polarizability: 46.057117 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