AG000SJA

1263046-98-5 | L-Alanine, N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-

AG000SJA

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CAS Number	1263046-98-5
Catalog Number	AG000SJA(AGN-PC-0WBO9D)
Chemical Name	L-Alanine, N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-
IUPAC Name	(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propanoic acid
InChI	InChI=1S/C28H30N2O6/c1-16(25-23(31)12-28(2,3)13-24(25)32)30-22(26(33)34)14-29-27(35)36-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22,31H,12-15H2,1-3H3,(H,29,35)(H,33,34)/t22-/m0/s1
InChI Key	RLKWTEXBXUEJRZ-QFIPXVFZSA-N
MDL Number	MFCD05663745
Molecular Formula	C28H30N2O6
Molecular Weight	490.5476
SMILES	O=C(O)[C@@H](NC(C)=C1C(CC(C)(C)CC1=O)=O)CNC(OCC2C3=C(C4=C2C=CC=C4)C=CC=C3)=O
Synonyms	Dde-Dap(Fmoc)-OH, 1263046-98-5, Dde-L-Dap(Fmoc)-OH, (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl)amino)propanoic acid, 6585AH, MFCD05663745, AKOS030212365, ZINC101660718, J-005366, L-Alanine, N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, N-alpha-(4,4-Dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl-N-beta-(9-fluorenylmethyloxycarbonyl)-L-2,3-diaminopropionic acid, Nalpha-(4,4-Dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl-Nbeta-Fmoc-L-2,3-diaminopropionic acid, C28H30N2O6,

Complexity	916
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	490.21g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	490.556g/mol
Monoisotopic Mass	490.21g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	125A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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