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155346-62-6 | 4-Thiazolidinecarboxylic acid, 3-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]acetyl]-, methyl ester, ethanedioate (1:1)
CAS No: 155346-62-6 Catalog No: AG001NUE MDL No:
Product Description
Catalog Number:
AG001NUE
Chemical Name:
4-Thiazolidinecarboxylic acid, 3-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]acetyl]-, methyl ester, ethanedioate (1:1)
CAS Number:
155346-62-6
Molecular Formula:
C20H28N2O9S
Molecular Weight:
472.5093
IUPAC Name:
methyl 3-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]-1,3-thiazolidine-4-carboxylate;oxalic acid
InChI:
InChI=1S/C18H26N2O5S.C2H2O4/c1-19(8-7-13-5-6-15(23-2)16(9-13)24-3)10-17(21)20-12-26-11-14(20)18(22)25-4;3-1(4)2(5)6/h5-6,9,14H,7-8,10-12H2,1-4H3;(H,3,4)(H,5,6)
InChI Key:
GAOKHQMMNHRSOI-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.COC(=O)C1CSCN1C(=O)CN(CCc1ccc(c(c1)OC)OC)C
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.152g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
472.509g/mol
Monoisotopic Mass:
472.152g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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