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

• ChemBase ID: 210872
• Molecular Formular: C22H35ClN4O3
• Molecular Mass: 438.9913
• Monoisotopic Mass: 438.23976868
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C)N)C.Cl
• InChI: InChI=1S/C22H34N4O3.ClH/c1-14(2)13-19(23)22(29)26-11-9-17(10-12-26)21(28)24-16(4)20(27)25-18-7-5-15(3)6-8-18;/h5-8,14,16-17,19H,9-13,23H2,1-4H3,(H,24,28)(H,25,27);1H/t16-,19-;/m0./s1
• InChIKey: LKMZVBSOXJBILM-QSVLQNJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266782
• PubChem CID: 24747706

CALCULATED PROPERTIES

• Acid pKa: 12.689292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8752003
• LogD (pH = 7.4): 0.7399668
• Log P: 1.8001233
• Molar Refractivity: 114.7843 cm^3
• Polarizability: 44.131756 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