| CAS Number | 68763-45-1 |
| Catalog Number | AG00FBVT(AGN-PC-0TTI93) |
| Chemical Name | Boc-Asp(OBzl)-Phe-OH |
| IUPAC Name | (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid |
| InChI | InChI=1S/C25H30N2O7/c1-25(2,3)34-24(32)27-19(15-21(28)33-16-18-12-8-5-9-13-18)22(29)26-20(23(30)31)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)/t19-,20-/m0/s1 |
| InChI Key | WXJAWCWMJPACSL-PMACEKPBSA-N |
| MDL Number | MFCD00270492 |
| Molecular Formula | C25H30N2O7 |
| Molecular Weight | 470.5149 |
| SMILES | O=C(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)OC(C)(C)C)OCc1ccccc1 |
| Synonyms | BOC-ASP(OBZL)-PHE-OH,
68763-45-1,
6278AH,
KM1221,
MFCD00270492,
ZINC74937948,
BOC-ASP -PHE-OH,
C25H30N2O7,
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| Complexity | 692 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 470.205g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 470.522g/mol |
| Monoisotopic Mass | 470.205g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 131A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number