8-carboxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-12,12-dimethyl-10-oxo-11-oxa-2,4,9-triazatridec-2-enoic acid 1-(1,1-dimethylethyl) ester - CAS 885110-90-7
Catalog: |
BB070559 |
Product Name: |
8-carboxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-12,12-dimethyl-10-oxo-11-oxa-2,4,9-triazatridec-2-enoic acid 1-(1,1-dimethylethyl) ester |
CAS: |
885110-90-7 |
Synonyms: |
(S,E)-5-(2,3-Bis(tert-butoxycarbonyl)guanidino)-2-((tert-butoxycarbonyl)amino)pentanoic acid; (S)-2-((tert-Butoxycarbonyl)amino)-5-((2,2,10,10-tetramethyl-4,8-dioxo-3,9-dioxa-5,7-diazaundecan-6-ylidene)amino)pentanoic acid; (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid; Boc-Arg-(Boc)2-OH; Boc-L-Arg(Boc)2-OH |
IUPAC Name: | (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid |
Molecular Weight: | 474.55 |
Molecular Formula: | C21H38N4O8 |
Canonical SMILES: | CC(C)(C)OC(=O)NC(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O |
InChI: | InChI=1S/C21H38N4O8/c1-19(2,3)31-16(28)23-13(14(26)27)11-10-12-22-15(24-17(29)32-20(4,5)6)25-18(30)33-21(7,8)9/h13H,10-12H2,1-9H3,(H,23,28)(H,26,27)(H2,22,24,25,29,30)/t13-/m0/s1 |
InChI Key: | BGOFOVHACSQSIE-ZDUSSCGKSA-N |
Complexity: | 698 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 474.26896418 |
Formal Charge: | 0 |
Heavy Atom Count: | 33 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 4 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 474.26896418 |
Rotatable Bond Count: | 14 |
Topological Polar Surface Area: | 165Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4 |
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