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23255-41-6 | Butanethioic acid, 3-oxo-, S-[2-(acetylamino)ethyl] ester
CAS No: 23255-41-6 Catalog No: AG002MP6 MDL No:
Product Description
Catalog Number:
AG002MP6
Chemical Name:
Butanethioic acid, 3-oxo-, S-[2-(acetylamino)ethyl] ester
CAS Number:
23255-41-6
Molecular Formula:
C8H13NO3S
Molecular Weight:
203.2587
IUPAC Name:
S-(2-acetamidoethyl) 3-oxobutanethioate
InChI:
InChI=1S/C8H13NO3S/c1-6(10)5-8(12)13-4-3-9-7(2)11/h3-5H2,1-2H3,(H,9,11)
InChI Key:
JFTGQZKJAXFLDQ-UHFFFAOYSA-N
SMILES:
CC(=O)NCCSC(=O)CC(=O)C
EC Number:
245-526-3
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.062g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
203.256g/mol
Monoisotopic Mass:
203.062g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
88.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
Literature
| Title | Journal |
|---|---|
| A fungal ketoreductase domain that displays substrate-dependent stereospecificity. | Nature chemical biology 20120401 |
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