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

• ChemBase ID: 153484
• Molecular Formular: C26H41N3O6
• Molecular Mass: 491.62024
• Monoisotopic Mass: 491.29953605
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O6.C12H23N/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18);11-13H,1-10H2/t11-;/m0./s1
• InChIKey: LVBPPXVRTJXZEU-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid; dicha
• Synonyms: Boc-p-Nitro-L-Phe-OH (dicyclohexylammonium) salt

Database IDs

• CAS Number: 102185-42-2
• MDL Number: MFCD00069882
• PubChem SID: 162247623
• PubChem CID: 56777370

CALCULATED PROPERTIES

• Acid pKa: 3.2113104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24303493
• LogD (pH = 7.4): -0.9337359
• Log P: 2.5096967
• Molar Refractivity: 77.314 cm^3
• Polarizability: 29.477247 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C14H18N2O6 · C12H23N