(2S)-2-{[(benzyloxy)carbonyl]amino}-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 134510
• Molecular Formular: C36H49N3O6
• Molecular Mass: 619.79076
• Monoisotopic Mass: 619.3621363
• SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(N[C@H](C(=O)O)Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C24H26N2O6.C12H23N/c1-24(2,3)32-23(30)26-14-17(18-11-7-8-12-20(18)26)13-19(21(27)28)25-22(29)31-15-16-9-5-4-6-10-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,14,19H,13,15H2,1-3H3,(H,25,29)(H,27,28);11-13H,1-10H2/t19-;/m0./s1
• InChIKey: BUQVAJPBCWSLMH-FYZYNONXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[1-(tert-butoxycarbonyl)indol-3-yl]propanoic acid; dicha
• Synonyms: Nα-Z-N(in)-Boc-L-tryptophan (dicyclohexylammonium) salt; Z-Trp(Boc)-OH (dicyclohexylammonium) salt; Nα-Z-N(in)-Boc-L-色氨酸 二环己基铵盐; Z-Trp(Boc)-OH 二环己基铵盐

Database IDs

• CAS Number: 218938-57-9
• MDL Number: MFCD01318754
• PubChem SID: 24890241; 162228786
• PubChem CID: 16218811

CALCULATED PROPERTIES

• Acid pKa: 3.5016074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3419185
• LogD (pH = 7.4): 0.9571429
• Log P: 4.332048
• Molar Refractivity: 116.5823 cm^3
• Polarizability: 46.69855 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C24H26N2O6 · C12H23N