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

• ChemBase ID: 210997
• Molecular Formular: C18H32ClN3O4S
• Molecular Mass: 421.98238
• Monoisotopic Mass: 421.1802052
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)[C@@H]1CC[C@@H](CNC(=O)[C@H]2NCCC2)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C18H31N3O4S.ClH/c1-26-10-8-15(18(24)25)21-16(22)13-6-4-12(5-7-13)11-20-17(23)14-3-2-9-19-14;/h12-15,19H,2-11H2,1H3,(H,20,23)(H,21,22)(H,24,25);1H/t12-,13-,14-,15-;/m0./s1
• InChIKey: SPAUKCMPQTZPLL-WFGXUCIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266907
• PubChem CID: 24747900

CALCULATED PROPERTIES

• Acid pKa: 3.8187056
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.70727
• LogD (pH = 7.4): -1.7014718
• Log P: -1.7006829
• Molar Refractivity: 101.1542 cm^3
• Polarizability: 39.992115 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds