(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}-N-(2H-1,3-benzodioxol-5-yl)cyclohexane-1-carboxamide hydrochloride

• ChemBase ID: 210849
• Molecular Formular: C20H30ClN3O4S
• Molecular Mass: 443.9879
• Monoisotopic Mass: 443.16455514
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)CCSC)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)Nc1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C20H29N3O4S.ClH/c1-28-9-8-16(21)20(25)22-11-13-2-4-14(5-3-13)19(24)23-15-6-7-17-18(10-15)27-12-26-17;/h6-7,10,13-14,16H,2-5,8-9,11-12,21H2,1H3,(H,22,25)(H,23,24);1H/t13-,14-,16-;/m0./s1
• InChIKey: NEUDNLGLIGATOW-LRRYJFTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}-N-(2H-1,3-benzodioxol-5-yl)cyclohexane-1-carboxamide hydrochloride
• IUPAC Traditional name: (1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}-N-(2H-1,3-benzodioxol-5-yl)cyclohexane-1-carboxamide hydrochloride

Database IDs

• PubChem SID: 164266759
• PubChem CID: 52994111

CALCULATED PROPERTIES

• Acid pKa: 14.035484
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7859457
• LogD (pH = 7.4): 0.8324614
• Log P: 1.8840137
• Molar Refractivity: 110.334 cm^3
• Polarizability: 43.017513 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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