| CAS Number | 92916-48-8 |
| Catalog Number | AG0067KG(AGN-PC-0W2BHU) |
| Chemical Name | (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[1-(2,4,6-trimethylbenzenesulfonyl)-1H-indol-3-yl]propanoic acid; N-cyclohexylcyclohexanamine |
| IUPAC Name | N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoic acid |
| InChI | InChI=1S/C25H30N2O6S.C12H23N/c1-15-11-16(2)22(17(3)12-15)34(31,32)27-14-18(19-9-7-8-10-21(19)27)13-20(23(28)29)26-24(30)33-25(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-12,14,20H,13H2,1-6H3,(H,26,30)(H,28,29);11-13H,1-10H2/t20-;/m0./s1 |
| InChI Key | KFHJVPFHYDLKGK-BDQAORGHSA-N |
| MDL Number | MFCD00065596 |
| Molecular Formula | C37H53N3O6S |
| Molecular Weight | 667.8982 |
| SMILES | C1CCC(CC1)NC1CCCCC1.Cc1cc(C)c(c(C)c1)S(=O)(=O)n1cc(C[C@H](NC(=O)OC(C)(C)C)C(O)=O)c2ccccc12 |
| Synonyms | Boc-Trp(Mts)-OH DCHA,
92916-48-8,
Boc-L-Trp(mts)dicyclohexylammonium salt,
Nalpha-Boc-Nin-mesitylene-2-sulfonyl-L-tryptophan dicyclohexylammonium salt,
CTK8G1613,
DTXSID80583407,
6454AH,
MFCD00065596,
C25H30N2O6S.C12H23N,
AKOS030255172,
FT-0642231,
C-25153,
dicyclohexylamine (S)-2-(tert-butoxycarbonylamino)-3-(1-(mesitylsulfonyl)-1H-indol-3-yl)propanoate,
N-(tert-Butoxycarbonyl)-1-(2,4,6-trimethylbenzene-1-sulfonyl)-L-tryptophan--N-cyclohexylcyclohexanamine (1/1),
Boc-Trp(Mts)-OH . DCHA,
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| Complexity | 953 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 667.366g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 667.906g/mol |
| Monoisotopic Mass | 667.366g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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