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

• ChemBase ID: 208581
• Molecular Formular: C13H25ClN2O3S
• Molecular Mass: 324.8672
• Monoisotopic Mass: 324.12744135
• SMILES: C(=O)(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@@H](N)CCSC.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)N.Cl
• InChI: InChI=1S/C13H24N2O3S.ClH/c1-19-7-6-11(14)12(16)15-8-9-2-4-10(5-3-9)13(17)18;/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18);1H/t9-,10-,11-;/m0./s1
• InChIKey: YBQPUEFYRFAWQB-AELSBENASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264491
• PubChem CID: 52994058

CALCULATED PROPERTIES

• Acid pKa: 3.97772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4443773
• LogD (pH = 7.4): -1.4710952
• Log P: -1.4382029
• Molar Refractivity: 76.2898 cm^3
• Polarizability: 30.280008 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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