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

• ChemBase ID: 208233
• Molecular Formular: C26H35ClN4O3
• Molecular Mass: 487.0341
• Monoisotopic Mass: 486.23976868
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C26H34N4O3.ClH/c1-3-19-9-11-22(12-10-19)29-24(31)18(2)28-25(32)21-13-15-30(16-14-21)26(33)23(27)17-20-7-5-4-6-8-20;/h4-12,18,21,23H,3,13-17,27H2,1-2H3,(H,28,32)(H,29,31);1H/t18-,23-;/m0./s1
• InChIKey: HKGCHJGETMFHFM-JCNFZFLDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264143
• PubChem CID: 52994049

CALCULATED PROPERTIES

• Acid pKa: 12.735309
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.25536564
• LogD (pH = 7.4): 1.9493488
• Log P: 2.6469083
• Molar Refractivity: 130.3307 cm^3
• Polarizability: 50.037315 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