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13291-96-8 | Benzeneacetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, sodium salt (1:1), (αR)-
CAS No: 13291-96-8 Catalog No: AG0011DH MDL No:
Product Description
Catalog Number:
AG0011DH
Chemical Name:
Benzeneacetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, sodium salt (1:1), (αR)-
CAS Number:
13291-96-8
Molecular Formula:
C13H14NNaO4
Molecular Weight:
271.2443
IUPAC Name:
sodium;(2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
InChI:
InChI=1S/C13H15NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-8,12,14H,1-2H3,(H,16,17);/q;+1/p-1/b9-8+;/t12-;/m1./s1
InChI Key:
VWAWMPXOFHGGMY-UYZIEVLVSA-M
SMILES:
COC(=O)C=C(N[C@H](c1ccccc1)C(=O)[O-])C.[Na+]
EC Number:
236-309-4
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
271.082g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.248g/mol
Monoisotopic Mass:
271.082g/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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