| CAS Number | 102185-42-2 |
| Catalog Number | AG0006U6(AGN-PC-0ORBA8) |
| Chemical Name | L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-nitro-, compd. with N-cyclohexylcyclohexanamine (1:1) |
| IUPAC Name | N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid |
| 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 |
| InChI Key | LVBPPXVRTJXZEU-MERQFXBCSA-N |
| MDL Number | MFCD00069882 |
| Molecular Formula | C26H41N3O6 |
| Molecular Weight | 491.6202 |
| SMILES | O=C(O)[C@@H](NC(OC(C)(C)C)=O)CC1=CC=C([N+]([O-])=O)C=C1.C2(NC3CCCCC3)CCCCC2 |
| Synonyms | BOC-PHE(4-NO2)-OH DCHA,
102185-42-2,
6432AH,
MFCD00069882,
C14H18N2O6.C12H23N,
AKOS027340138,
VA50196,
FT-0642477,
K-0293,
Boc-p-Nitro-L-Phe-OH (dicyclohexylammonium) salt,
C-22878,
dicyclohexylamine (S)-2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propanoate,
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-nitro-, compd. with N-cyclohexylcyclohexanamine (1:1),
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| Complexity | 534 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 491.3g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 491.629g/mol |
| Monoisotopic Mass | 491.3g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 134A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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