(2R)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

• ChemBase ID: 214573
• Molecular Formular: C18H34ClN3O4S
• Molecular Mass: 423.99826
• Monoisotopic Mass: 423.19585526
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)CCSC)CC1)[C@@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)C(C)C)N.Cl
• InChI: InChI=1S/C18H33N3O4S.ClH/c1-11(2)15(18(24)25)21-16(22)13-6-4-12(5-7-13)10-20-17(23)14(19)8-9-26-3;/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25);1H/t12-,13-,14-,15+;/m0./s1
• InChIKey: CGUIVZJNKBDSKV-UMEYXWOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride
• IUPAC Traditional name: (2R)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

Database IDs

• PubChem SID: 164270483
• PubChem CID: 52994212

CALCULATED PROPERTIES

• Acid pKa: 3.8847878
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0919297
• LogD (pH = 7.4): -1.1206459
• Log P: -1.0871274
• Molar Refractivity: 102.5828 cm^3
• Polarizability: 40.709736 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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