AG001IFR

143824-77-5 | 11-Oxa-2,7,9-triazatridec-7-enoic acid, 3-carboxy-8-[[(1,1-dimethylethoxy)carbonyl]amino]-12,12-dimethyl-10-oxo-, 1-(9H-fluoren-9-ylmethyl) ester, (3S)-

AG001IFR

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CAS Number	143824-77-5
Catalog Number	AG001IFR(AGN-PC-0PUMM1)
Chemical Name	11-Oxa-2,7,9-triazatridec-7-enoic acid, 3-carboxy-8-[[(1,1-dimethylethoxy)carbonyl]amino]-12,12-dimethyl-10-oxo-, 1-(9H-fluoren-9-ylmethyl) ester, (3S)-
IUPAC Name	(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
InChI	InChI=1S/C31H40N4O8/c1-30(2,3)42-28(39)34-26(35-29(40)43-31(4,5)6)32-17-11-16-24(25(36)37)33-27(38)41-18-23-21-14-9-7-12-19(21)20-13-8-10-15-22(20)23/h7-10,12-15,23-24H,11,16-18H2,1-6H3,(H,33,38)(H,36,37)(H2,32,34,35,39,40)/t24-/m0/s1
InChI Key	WPAALELGEWGQEG-DEOSSOPVSA-N
MDL Number	MFCD00237008
Molecular Formula	C31H40N4O8
Molecular Weight	596.6713
SMILES	O=C(O)[C@H](CCC/N=C(NC(OC(C)(C)C)=O)/NC(OC(C)(C)C)=O)NC(OCC2C1=C(C3=C2C=CC=C3)C=CC=C1)=O
Synonyms	FMOC-ARG(BOC)2-OH, 143824-77-5, Fmoc-Arg(Boc)-OH, L-Fmoc-Arg(Boc)2-OH, SCHEMBL12757190, SCHEMBL17590229, KS-00000GAA, (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid, ZINC71788118, AKOS015896609, AKOS030212474, AK-81173, FT-0602093, 824F775, I06-2300, (2S)-5-[bis(tert-butoxycarbonylamino)methyleneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid, (2S)-5-[bis(tert-butoxycarbonylamino)methyleneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)valeric acid, (2S)-5-[bis[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methylideneamino]-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]pentanoic acid, (S,E)-10-(tert-butoxycarbonylamino)-1-(9H-fluoren-9-yl)-14,14-dimethyl-3,12-dioxo-2,13-dioxa-4,9,11-triazapentadec-10-ene-5-carboxylic acid, 11-Oxa-2,7,9-triazatridec-7-enoic acid, 3-carboxy-8-[[(1,1-dimethylethoxy)carbonyl]amino]-12,12-dimethyl-10-oxo-, 1-(9H-fluoren-9-ylmethyl) ester, (3S)-, RW3680, ACN-033017, CID11966443, CID 11966443, (S)-5-[[Bis(Boc-amino)methylene]amino]-2-(Fmoc-amino)pentanoic Acid,

Complexity	964
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	596.285g/mol
Formal Charge	0
Heavy Atom Count	43
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	596.681g/mol
Monoisotopic Mass	596.285g/mol
Rotatable Bond Count	15
Topological Polar Surface Area	165A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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