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71424-95-8 | 3-Methyl-GABA
CAS No: 71424-95-8 Catalog No: AG005ILJ MDL No:
Product Description
Catalog Number:
AG005ILJ
Chemical Name:
3-Methyl-GABA
CAS Number:
71424-95-8
Molecular Formula:
C20H30N2O10S2
Molecular Weight:
522.5896
IUPAC Name:
4-amino-3-methylbutanoic acid;naphthalene-1,5-disulfonic acid
InChI:
InChI=1S/C10H8O6S2.2C5H11NO2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-4(3-6)2-5(7)8/h1-6H,(H,11,12,13)(H,14,15,16);2*4H,2-3,6H2,1H3,(H,7,8)
InChI Key:
XDPUYXWLPXNCDY-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.NCC(CC(=O)O)C.NCC(CC(=O)O)C
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
522.134g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
522.584g/mol
Monoisotopic Mass:
522.134g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
252A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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