(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-(4-methoxyphenyl)propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 39535
• Molecular Formular: C28H46N2O5
• Molecular Mass: 490.67524
• Monoisotopic Mass: 490.34067258
• SMILES: c1(ccc(cc1)OC)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.COc1ccc(cc1)C[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C16H23NO5.C12H23N/c1-16(2,3)22-15(20)17(4)13(14(18)19)10-11-6-8-12(21-5)9-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-9,13H,10H2,1-5H3,(H,18,19);11-13H,1-10H2/t13-;/m0./s1
• InChIKey: WLGWIMOMDIMBKW-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-(4-methoxyphenyl)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-(4-methoxyphenyl)propanoic acid; dicha
• Synonyms: Boc-N-Me-4-methoxy-Phe-OH . DCHA

Database IDs

• MDL Number: MFCD00153394
• PubChem SID: 161002842
• PubChem CID: 46737467

CALCULATED PROPERTIES

• Acid pKa: 3.8875902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0180583
• LogD (pH = 7.4): -0.5842412
• Log P: 2.6357172
• Molar Refractivity: 81.3492 cm^3
• Polarizability: 31.872309 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false