| CAS Number | 67630-00-6 |
| Catalog Number | AG00FBXR(AGN-PC-0WQVK7) |
| Chemical Name | (S)-ethyl 2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propanoate |
| IUPAC Name | ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoate |
| InChI | InChI=1S/C16H22N2O6/c1-5-23-14(19)13(17-15(20)24-16(2,3)4)10-11-6-8-12(9-7-11)18(21)22/h6-9,13H,5,10H2,1-4H3,(H,17,20)/t13-/m0/s1 |
| InChI Key | KVEDDVRFINSSND-ZDUSSCGKSA-N |
| MDL Number | MFCD18207035 |
| Molecular Formula | C16H22N2O6 |
| Molecular Weight | 338.3557 |
| SMILES | CCOC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)NC(=O)OC(C)(C)C |
| Synonyms | 67630-00-6,
(S)-ethyl 2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propanoate,
Boc-Phe(4-NO2)-OEt,
SCHEMBL3935722,
KVEDDVRFINSSND-ZDUSSCGKSA-N,
CS-M0207,
ZINC39050540,
AKOS030573503,
CS-14213,
n-boc-4-nitro-l-phenyl alanine ethyl ester,
N-BOC-4-Nitro-L-Phenylalanine, Ethyl Ester,
(S)-Ethyl-2-tert-butyloxycarbonylamino-3-(4-nitrophenyl)propionate,
CID10593086,
Boc-(4-NO2)-Oet, 99% - 5G 5g,
Ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoate,
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| Complexity | 447 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 338.148g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 338.36g/mol |
| Monoisotopic Mass | 338.148g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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