(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

• ChemBase ID: 211229
• Molecular Formular: C18H34ClN3O4S2
• Molecular Mass: 456.06326
• Monoisotopic Mass: 455.16792626
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)[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)N[C@H](C(=O)O)CCSC)N.Cl
• InChI: InChI=1S/C18H33N3O4S2.ClH/c1-26-9-7-14(19)17(23)20-11-12-3-5-13(6-4-12)16(22)21-15(18(24)25)8-10-27-2;/h12-15H,3-11,19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25);1H/t12-,13-,14-,15-;/m0./s1
• InChIKey: TWJXEWPZWXKGOD-WFGXUCIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267139
• PubChem CID: 52994120

CALCULATED PROPERTIES

• Acid pKa: 3.818695
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3271194
• LogD (pH = 7.4): -1.357024
• Log P: -1.3231347
• Molar Refractivity: 110.6759 cm^3
• Polarizability: 43.774796 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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