AG000FV5

115065-79-7 | (E,Z)-2-(2-Benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid

AG000FV5

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CAS Number	115065-79-7
Catalog Number	AG000FV5(AGN-PC-0P74CA)
Chemical Name	(E,Z)-2-(2-Benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid
EC Number	601-343-4
IUPAC Name	(E)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
InChI	InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)/b16-8+
InChI Key	QSJNRPJXKFDFPH-LZYBPNLTSA-N
MDL Number	MFCD09750993
Molecular Formula	C21H22N2O6S
Molecular Weight	430.4742
SMILES	O=C(O)/C(C1=CSC(NC(OCC2=CC=CC=C2)=O)=N1)=C/CC(OC/C=C(C)/C)=O
Synonyms	115065-79-7, 2-(2-(((Benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoic acid, C21H22N2O6S, Ceftibuten Sidechain, 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-butenyl) ester, Ceftibuten Sidechain", Jsp001105, 155657-19-5, MFCD09750993, ZINC21297472, AKOS015895857, AJ-78112, DS-18566, SC-44572, AX8120327, TL8000446, 657E195, I06-1262, 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbony, (E,Z)-2-(2-Benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid, 102199-36-0, 2-[2-[[(Benzyloxy)carbonyl]amino]-4-thiazolyl]-5-[(3-methyl-2-butenyl)oxy]-5-oxo-2-pentenoic acid, Ez,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid, R107, 2-[2-[[(Phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic acid 5-(3-methyl-2-butenyl) ester,

Complexity	668
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	430.12g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	430.475g/mol
Monoisotopic Mass	430.12g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	143A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

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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