| CAS Number | 870487-04-0 |
| Catalog Number | AG01FNB2(AGN-PC-0VA4JV) |
| Chemical Name | Fmoc-Cit-PAB-OH |
| IUPAC Name | 9H-fluoren-9-ylmethyl N-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamate |
| InChI | InChI=1S/C28H30N4O5/c29-27(35)30-15-5-10-25(26(34)31-19-13-11-18(16-33)12-14-19)32-28(36)37-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,11-14,24-25,33H,5,10,15-17H2,(H,31,34)(H,32,36)(H3,29,30,35)/t25-/m0/s1 |
| InChI Key | KBTCNJJDJZRXCX-VWLOTQADSA-N |
| MDL Number | MFCD32062910 |
| Molecular Formula | C28H30N4O5 |
| Molecular Weight | 502.5616 |
| SMILES | O=C(N[C@@H](CCCNC(N)=O)C(NC1=CC=C(CO)C=C1)=O)OCC2C3=C(C4=C2C=CC=C4)C=CC=C3 |
| Synonyms | SCHEMBL13311052,
(9H-Fluoren-9-yl)methyl (S)-(1-((4-(hydroxymethyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)carbamate,
870487-04-0,
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| Complexity | 750 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 502.22162g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 502.6g/mol |
| Monoisotopic Mass | 502.22162g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 143Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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