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26774-89-0 | Sodium (R,E)-2-(cyclohexa-1,4-dien-1-yl)-2-((4-methoxy-4-oxobut-2-en-2-yl)amino)acetate
CAS No: 26774-89-0 Catalog No: AG003C68 MDL No:MFCD00196811
Product Description
Catalog Number:
AG003C68
Chemical Name:
Sodium (R,E)-2-(cyclohexa-1,4-dien-1-yl)-2-((4-methoxy-4-oxobut-2-en-2-yl)amino)acetate
CAS Number:
26774-89-0
Molecular Formula:
C13H16NNaO4
Molecular Weight:
273.2602
MDL Number:
MFCD00196811
IUPAC Name:
sodium;(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate
InChI:
InChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1/b9-8+;/t12-;/m1./s1
InChI Key:
XWVDGMIXJIIFTO-UYZIEVLVSA-M
SMILES:
[O-]C(=O)[C@@H](C1=CCC=CC1)N/C(=C/C(=O)OC)/C.[Na+]
EC Number:
248-000-1
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
273.098g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.264g/mol
Monoisotopic Mass:
273.098g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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