methyl (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-phenylpropanoate hydrochloride

• ChemBase ID: 200453
• Molecular Formular: C22H34ClN3O4
• Molecular Mass: 439.97606
• Monoisotopic Mass: 439.22378426
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N)Cc1ccccc1.Cl
• InChI: InChI=1S/C22H33N3O4.ClH/c1-15(2)13-18(23)21(27)25-11-9-17(10-12-25)20(26)24-19(22(28)29-3)14-16-7-5-4-6-8-16;/h4-8,15,17-19H,9-14,23H2,1-3H3,(H,24,26);1H/t18-,19-;/m0./s1
• InChIKey: GZQQMVBYQQLUTF-HLRBRJAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-phenylpropanoate hydrochloride

Database IDs

• PubChem SID: 164256363
• PubChem CID: 52993882

CALCULATED PROPERTIES

• Acid pKa: 12.369386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0206999
• LogD (pH = 7.4): 0.5944661
• Log P: 1.6546204
• Molar Refractivity: 110.8539 cm^3
• Polarizability: 43.78094 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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