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

• ChemBase ID: 214122
• Molecular Formular: C19H36ClN3O4S
• Molecular Mass: 438.02484
• Monoisotopic Mass: 437.21150533
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)[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)CC(C)C)N.Cl
• InChI: InChI=1S/C19H35N3O4S.ClH/c1-12(2)10-16(19(25)26)22-17(23)14-6-4-13(5-7-14)11-21-18(24)15(20)8-9-27-3;/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26);1H/t13-,14-,15-,16-;/m0./s1
• InChIKey: QVIYESZEAUJCIQ-ORGRJDPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270032
• PubChem CID: 52994203

CALCULATED PROPERTIES

• Acid pKa: 3.936996
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.72610396
• LogD (pH = 7.4): -0.75374883
• Log P: -0.7205657
• Molar Refractivity: 107.2608 cm^3
• Polarizability: 42.544315 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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