(4S) -4- Carboxy- 5, 5- dimethyl- α- [[(5- methyl- 3- phenyl- 4- isoxazolyl) carbonyl] amino] -2- thiazolidineacetic acid - CAS 1642629-95-5

Catalog:	BB070586
Product Name:	(4S) -4- Carboxy- 5, 5- dimethyl- α- [[(5- methyl- 3- phenyl- 4- isoxazolyl) carbonyl] amino] -2- thiazolidineacetic acid
CAS:	1642629-95-5
Synonyms:	Penicilloic acids of oxacillin; (4S)-2-(Carboxy(((5-methyl-3-phenylisoxazol-4-yl)carbonyl)amino)methyl)-5,5-dimethylthiazolidine-4-carboxylic acid; Oxacillin sodium monohydrate impurity B [EP]; OXACILLIN SODIUM MONOHYDRATE IMPURITY B [EP IMPURITY]; 2-THIAZOLIDINEACETIC ACID, 4-CARBOXY-5,5-DIMETHYL-.ALPHA.-(((5-METHYL-3-PHENYL-4-ISOXAZOLYL)CARBONYL)AMINO)-, (4S)-; 2-Thiazolidineacetic acid, 4-carboxy-5,5-dimethyl-alpha-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-, (4S)-

Technical Data

IUPAC Name:	(4S)-2-[carboxy-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Description:	(4S) -4- Carboxy- 5, 5- dimethyl- α- [[(5- methyl- 3- phenyl- 4- isoxazolyl) carbonyl] amino] -2- thiazolidineacetic acid is a useful reactant for organic reactions.
Molecular Weight:	419.45
Molecular Formula:	C19H21N3O6S
Canonical SMILES:	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)O
InChI:	InChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13?,14-,16?/m0/s1
InChI Key:	JCHZLBSPYSDECZ-BBBYJDLNSA-N

Complexity:	654
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	419.11510657
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	419.11510657
Rotatable Bond Count:	6
Topological Polar Surface Area:	167Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5