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306936-19-6 | 1H-Pyrrole-3-carboxylic acid, 5-(1,1-dimethylethyl)-1-[2-[(2-hydroxyethyl)thio]ethyl]-2-methyl-
CAS No: 306936-19-6 Catalog No: AG0030WV MDL No:
Product Description
Catalog Number:
AG0030WV
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 5-(1,1-dimethylethyl)-1-[2-[(2-hydroxyethyl)thio]ethyl]-2-methyl-
CAS Number:
306936-19-6
Molecular Formula:
C14H23NO3S
Molecular Weight:
285.4023
IUPAC Name:
5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid
InChI:
InChI=1S/C14H23NO3S/c1-10-11(13(17)18)9-12(14(2,3)4)15(10)5-7-19-8-6-16/h9,16H,5-8H2,1-4H3,(H,17,18)
InChI Key:
RENKOCMQKBQFEI-UHFFFAOYSA-N
SMILES:
OCCSCCn1c(C)c(cc1C(C)(C)C)C(=O)O
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.14g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
285.402g/mol
Monoisotopic Mass:
285.14g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
87.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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