(2S)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 39532
• Molecular Formular: C28H46N2O5
• Molecular Mass: 490.67524
• Monoisotopic Mass: 490.34067258
• SMILES: [C@H](N(C)C(=O)OC(C)(C)C)(COCc1ccccc1)C(=O)O.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CN([C@H](C(=O)O)COCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5.C12H23N/c1-16(2,3)22-15(20)17(4)13(14(18)19)11-21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,13H,10-11H2,1-4H3,(H,18,19);11-13H,1-10H2/t13-;/m0./s1
• InChIKey: WMRJEKWXCAQSPJ-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)(methyl)amino]propanoic acid; dicha
• Synonyms: Boc-Nalpha-methyl-O-benzyl-L-serine dicyclohexylammonium salt

Database IDs

• MDL Number: MFCD06795481
• PubChem SID: 161002839
• PubChem CID: 46737464

CALCULATED PROPERTIES

• Acid pKa: 3.9734316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9227459
• LogD (pH = 7.4): -0.7163584
• Log P: 2.4577518
• Molar Refractivity: 81.1745 cm^3
• Polarizability: 31.885212 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false