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

• ChemBase ID: 208594
• Molecular Formular: C22H35ClN4O3
• Molecular Mass: 438.9913
• Monoisotopic Mass: 438.23976868
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)[C@@H](N)C(C)C.Cl
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N)C.Cl
• InChI: InChI=1S/C22H34N4O3.ClH/c1-5-16-6-8-18(9-7-16)25-20(27)15(4)24-21(28)17-10-12-26(13-11-17)22(29)19(23)14(2)3;/h6-9,14-15,17,19H,5,10-13,23H2,1-4H3,(H,24,28)(H,25,27);1H/t15-,19-;/m0./s1
• InChIKey: YEPITYDBKZVAHV-GIDGLZBFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264504
• PubChem CID: 24747631

CALCULATED PROPERTIES

• Acid pKa: 12.885399
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8412442
• LogD (pH = 7.4): 0.74339944
• Log P: 1.878077
• Molar Refractivity: 114.7073 cm^3
• Polarizability: 44.130943 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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