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

• ChemBase ID: 208728
• Molecular Formular: C26H35ClN4O4
• Molecular Mass: 503.0335
• Monoisotopic Mass: 502.2346833
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C26H34N4O4.ClH/c1-18(24(31)28-17-20-8-10-22(34-2)11-9-20)29-25(32)21-12-14-30(15-13-21)26(33)23(27)16-19-6-4-3-5-7-19;/h3-11,18,21,23H,12-17,27H2,1-2H3,(H,28,31)(H,29,32);1H/t18-,23-;/m0./s1
• InChIKey: GTTNLVFNIRVNLZ-JCNFZFLDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264638
• PubChem CID: 52994063

CALCULATED PROPERTIES

• Acid pKa: 12.551355
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1533903
• LogD (pH = 7.4): 0.54059166
• Log P: 1.2381516
• Molar Refractivity: 130.2059 cm^3
• Polarizability: 50.80378 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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