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

• ChemBase ID: 207797
• Molecular Formular: C23H37ClN4O4
• Molecular Mass: 469.01728
• Monoisotopic Mass: 468.25033336
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N)C.Cl
• InChI: InChI=1S/C23H36N4O4.ClH/c1-15(2)13-20(24)23(30)27-11-9-18(10-12-27)22(29)26-16(3)21(28)25-14-17-5-7-19(31-4)8-6-17;/h5-8,15-16,18,20H,9-14,24H2,1-4H3,(H,25,28)(H,26,29);1H/t16-,20-;/m0./s1
• InChIKey: CJASAKHXQQQYLI-XXRBRTKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263707
• PubChem CID: 52994032

CALCULATED PROPERTIES

• Acid pKa: 12.530574
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8393869
• LogD (pH = 7.4): -0.22422023
• Log P: 0.8359353
• Molar Refractivity: 119.2605 cm^3
• Polarizability: 46.744404 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds