2,3-Dimethyl-3-butenoyl Chloride - CAS 54980-06-2

Technical Data

IUPAC Name:	2,3-dimethylbut-3-enoyl chloride
Description:	2,3-Dimethyl-3-butenoyl Chloride is an intermediate in the synthesis of (Z)-7-(((R)-2-Amino-2-carboxyethyl)thio)-2-(2,3-dimethylbut-3-enamido)hept-2-enoic Acid (A604435), which is an impurity of Cilastatin (C441100), prevents renal metabolism of penem and carbapenem antibiotics by specific and reversible dehydropeptidase I inhibition. Antibacterial adjunct.
Molecular Weight:	132.59
Molecular Formula:	C6H9ClO
Canonical SMILES:	CC(C(=C)C)C(=O)Cl
InChI:	InChI=1S/C6H9ClO/c1-4(2)5(3)6(7)8/h5H,1H2,2-3H3
InChI Key:	SPKHIBLKXZDWBY-UHFFFAOYSA-N
References:	Finlay, K.R., et al. Invest. Ophthalmol. Visual Sci., 24, 1147 (1983), Norrby, S.R., et al. Antimicrob. Agents Chemother., 23, 300 (1983), Washburn, D.E., et al. J. Antimicrob. Chemother., 12, 39 (1983),.

Complexity:	118
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.0341926
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	132.0341926
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7