(1r,4r)-4-{[(2R)-2-amino-3-methylbutanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 215775
• Molecular Formular: C13H25ClN2O3
• Molecular Mass: 292.8022
• Monoisotopic Mass: 292.15537035
• SMILES: C(=O)(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@H](N)C(C)C.Cl
• Canonical SMILES: N[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C13H24N2O3.ClH/c1-8(2)11(14)12(16)15-7-9-3-5-10(6-4-9)13(17)18;/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18);1H/t9-,10-,11-;/m1./s1
• InChIKey: LEBLWXMBLQFPGK-QZXXHOLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2R)-2-amino-3-methylbutanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1r,4r)-4-{[(2R)-2-amino-3-methylbutanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164271685
• PubChem CID: 52994225

CALCULATED PROPERTIES

• Acid pKa: 3.9777231
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2087917
• LogD (pH = 7.4): -1.2282381
• Log P: -1.2024012
• Molar Refractivity: 68.1967 cm^3
• Polarizability: 27.214993 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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