AG000WZW

127373-66-4 | Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester

AG000WZW

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CAS Number	127373-66-4
Catalog Number	AG000WZW(AGN-PC-0PIJDC)
Chemical Name	Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester
IUPAC Name	2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
InChI	InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
InChI Key	BTGNGJJLZOIYID-UHFFFAOYSA-N
MDL Number	MFCD00889071
Molecular Formula	C20H22N2O7S
Molecular Weight	434.4629
SMILES	O=C(O)CNC(C1=CC=CC=C1NS(=O)(C2=CC=C(OC(C(C)(C)C)=O)C=C2)=O)=O
UNII	DWI62G0P59
Synonyms	N-(2-(4-(2,2-dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic acid, ONO 5046, ONO-5046, Ono-EI-600, sivelestat, Sivelestat, 127373-66-4, Ono-5046, ONO5046, 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid, Sivelestat (ONO-5046), UNII-DWI62G0P59, Ono 5046, Elastase Inhibitor IV, LY544349, C20H22N2O7S, Sivelestat sodium, EI546, N-(2-(4-(2,2-Dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic acid, EI 546, ONO-5046.Na, CHEMBL76688, LY 544349, DWI62G0P59, Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-, N-(o-(p-Pivaloyloxybenzene)sulfonylaminobenzoyl)glycine, 2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetic acid, o-(p-Hydroxybenzenesulfonamido)hippuric acid, pivalate (ester), N-[2-(N'-(Carboxymethyl)-aminocarbonyl)-phenyl]-4-t-butylcarbonyloxybenzenesulfonamide, Sivelestat [USAN], Sivelestat [USAN:INN], Ono-EI-600, Silvelestat, sivelestate sodium, Sivelestat (USAN/INN), AC1L32LG, US9073833, Sivelestat, SCHEMBL123221, GTPL6441, DTXSID9048304, CTK8F0808, sivelestat(anhydrous, free acid), CHEBI:135704, BDBM166439, BCP09708, KS-000002IP, BDBM50084637, IN1349, s8136, ZINC21298097, AKOS022176173, CS-2919, DB12863, QC-5742, NCGC00346934-01, AN-32579, HY-17443, P528, SC-92389, AX8069005, LS-172679, RT-012672, A14184, D03788, 373S664, J-005486, 2-[[2-[(4-pivaloyloxyphenyl)sulfonylamino]benzoyl]amino]acetic acid, 2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester, 2-[(2-{4-[(2,2-dimethylpropanoyl)oxy]benzenesulfonamido}phenyl)formamido]acetic acid, 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]carbonylamino]ethanoic acid, N-(2-(((4-(2,2-Dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)glycine, 2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester(ONO-5046), ONO-5046|||2-[[2-[[4-(2,2-Dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid, Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester, Elaspol, Adalimumab, Humira, sivelestat sodium hydrate, D0FT4R, C20-H22-N2-O7-S, CID107706, ACN-040076, ACN-040209, C069195, 331731-18-1, N-[o-(p-pivaloyloxybenzene)sulfonylaminobenzoyl]glycine, 201677-61-4, N-[2-[[[4-(2,2-Dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]glycine, 37697-64-6,

Complexity	731
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	434.115g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	434.463g/mol
Monoisotopic Mass	434.115g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	147A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

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

Lot Number