AC1MIISF

(2S,5R,6R)-6-[[3-carboxy-4-(4-ethoxyphenyl)butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Also Known As: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-|(2S,5R,6R)-6-[[3-[(4-ethoxyphenyl)methyl]-4-hydroxy-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|(2S,5R,6R)-6-{[3-Carboxy-4-(4-ethoxyphenyl)-1-hydroxybutylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|6-{[3-Carboxy-4-(4-ethoxyphenyl)-1-hydroxybutylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Molecular Formula	C21H26N2O7S
Molecular Weight	450.14606 g/mol
LogP	1.3504
Topological Polar Surface Area	133.24 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	9
Exact Mass	450.14606
Monoisotopic Mass	450.14606
Heavy Atoms	31
Complexity	886.21936

Chemical Identifiers

CAS Number	60947-84-4
SMILES	CCOC1=CC=C(C=C1)CC(CC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)C(=O)O