(1r,4r)-4-{[(2S)-2-amino-4-methylpentanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 208780
• Molecular Formular: C14H27ClN2O3
• Molecular Mass: 306.82878
• Monoisotopic Mass: 306.17102041
• SMILES: C(=O)(NC[C@@H]1CC[C@@H](C(=O)O)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)CC(C)C.Cl
• InChI: InChI=1S/C14H26N2O3.ClH/c1-9(2)7-12(15)13(17)16-8-10-3-5-11(6-4-10)14(18)19;/h9-12H,3-8,15H2,1-2H3,(H,16,17)(H,18,19);1H/t10-,11-,12-;/m0./s1
• InChIKey: GJGCOEZEIDBPTP-LFELFHSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264690
• PubChem CID: 52994065

CALCULATED PROPERTIES

• Acid pKa: 3.9777205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.84178495
• LogD (pH = 7.4): -0.86716187
• Log P: -0.83557034
• Molar Refractivity: 72.8747 cm^3
• Polarizability: 29.050169 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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