methyl (2R)-2-[(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 180717
• Molecular Formular: C18H32N2O5S
• Molecular Mass: 388.52208
• Monoisotopic Mass: 388.20319313
• SMILES: C(=O)(C1(NC(=O)OC(C)(C)C)CCCCC1)N[C@@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)C1(CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H32N2O5S/c1-17(2,3)25-16(23)20-18(10-7-6-8-11-18)15(22)19-13(9-12-26-5)14(21)24-4/h13H,6-12H2,1-5H3,(H,19,22)(H,20,23)/t13-/m1/s1
• InChIKey: PJWIISKJQQDEDD-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2R)-2-({1-[(tert-butoxycarbonyl)amino]cyclohexyl}formamido)-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164236627
• PubChem CID: 7074639

CALCULATED PROPERTIES

• Acid pKa: 12.348968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6328428
• LogD (pH = 7.4): 2.6328387
• Log P: 2.632843
• Molar Refractivity: 101.0856 cm^3
• Polarizability: 40.149864 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds