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

• ChemBase ID: 183497
• Molecular Formular: C16H28N2O5
• Molecular Mass: 328.40392
• Monoisotopic Mass: 328.19982201
• SMILES: C(=O)(C1(NC(=O)OC(C)(C)C)CCCCC1)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)C1(CCCCC1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H28N2O5/c1-11(12(19)22-5)17-13(20)16(9-7-6-8-10-16)18-14(21)23-15(2,3)4/h11H,6-10H2,1-5H3,(H,17,20)(H,18,21)/t11-/m1/s1
• InChIKey: DENHIVDRXQHGLA-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239407
• PubChem CID: 1770834

CALCULATED PROPERTIES

• Acid pKa: 12.350028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9814146
• LogD (pH = 7.4): 1.9814103
• Log P: 1.9814146
• Molar Refractivity: 83.9969 cm^3
• Polarizability: 33.42329 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds