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137278-36-5 | 2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-α-(2-oxoethyl)-, methyl ester, (αS)-
CAS No: 137278-36-5 Catalog No: AG00131W MDL No:
Product Description
Catalog Number:
AG00131W
Chemical Name:
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-α-(2-oxoethyl)-, methyl ester, (αS)-
CAS Number:
137278-36-5
Molecular Formula:
C13H11NO5
Molecular Weight:
261.2301
IUPAC Name:
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-oxobutanoate
InChI:
InChI=1S/C13H11NO5/c1-19-13(18)10(6-7-15)14-11(16)8-4-2-3-5-9(8)12(14)17/h2-5,7,10H,6H2,1H3/t10-/m0/s1
InChI Key:
SNKFFMNUJVHGDX-JTQLQIEISA-N
SMILES:
COC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC=O
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
261.064g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.233g/mol
Monoisotopic Mass:
261.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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