(2R)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2R)-2-aminopropanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

• ChemBase ID: 211268
• Molecular Formular: C16H30ClN3O4S
• Molecular Mass: 395.9451
• Monoisotopic Mass: 395.16455514
• SMILES: C(=O)(N[C@@H](C(=O)O)CCSC)[C@@H]1CC[C@@H](CNC(=O)[C@H](N)C)CC1.Cl
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](N)C.Cl
• InChI: InChI=1S/C16H29N3O4S.ClH/c1-10(17)14(20)18-9-11-3-5-12(6-4-11)15(21)19-13(16(22)23)7-8-24-2;/h10-13H,3-9,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23);1H/t10-,11-,12-,13-;/m1./s1
• InChIKey: RIKMTKYCORVNQJ-URXMQMNMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267178
• PubChem CID: 52994122

CALCULATED PROPERTIES

• Acid pKa: 3.8186944
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.9784508
• LogD (pH = 7.4): -2.0106454
• Log P: -1.9745355
• Molar Refractivity: 93.5872 cm^3
• Polarizability: 37.04365 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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