| CAS Number | 1253282-31-3 |
| Catalog Number | AG000NHX(AGN-PC-0WAN6H) |
| Chemical Name | (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-((s)-2,6-dioxohexahydropyrimidine-4-carboxamido)phenyl)propanoic acid |
| IUPAC Name | (2S)-3-[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid |
| InChI | InChI=1S/C29H26N4O7/c34-25-14-23(31-28(38)33-25)26(35)30-17-11-9-16(10-12-17)13-24(27(36)37)32-29(39)40-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-24H,13-15H2,(H,30,35)(H,32,39)(H,36,37)(H2,31,33,34,38)/t23-,24-/m0/s1 |
| InChI Key | TYZSMQUWFLKJFB-ZEQRLZLVSA-N |
| MDL Number | MFCD27923015 |
| Molecular Formula | C29H26N4O7 |
| Molecular Weight | 542.5393 |
| SMILES | O=C(O)[C@@H](NC(OCC1C2=C(C3=C1C=CC=C3)C=CC=C2)=O)CC4=CC=C(NC([C@H](CC(N5)=O)NC5=O)=O)C=C4 |
| Synonyms | 1253282-31-3,
Fmoc-Aph(Hor)-OH,
Fmoc-D-Aph(D-H)-OH,
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-((S)-2,6-dioxohexahydropyrimidine-4-carboxamido)phenyl)propanoic acid,
AK141855,
Fmoc-4-Aph(L-Hor)-OH,
KS-00000RVE,
DTXSID00857011,
MFCD27923015,
ZINC97972166,
AKOS022173562,
DS-7339,
AX8281988,
4-{[(4S)-2,6-Dioxohexahydropyrimidine-4-carbonyl]amino}-N-{[(9H-fluoren-9-yl)methoxy]carbonyl}-L-phenylalanine,
L-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[[[(4S)-hexahydro-2,6-dioxo-4-pyrimidinyl]carbonyl]amino]-,
N-[(9H-Fluoren-9-ylMethoxy)carbonyl]-4-[[[(4S)-hexahydro-2,6-dioxo-4-pyriMidinyl]carbonyl]aMino]-L-phenylalanine,
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| Complexity | 959 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 542.18g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 542.548g/mol |
| Monoisotopic Mass | 542.18g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 163A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number