(2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4$l^{3}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase ID: 6169
• Molecular Formular: C16H19N2O5S
• Molecular Mass: 351.39746
• Monoisotopic Mass: 351.10146772
• SMILES: O=C1N2[C@@H](C(=O)O)C(C)(C)[S]([C@@H]2[C@@H]1NC(=O)Cc1ccccc1)O
• Canonical SMILES: O[S]1[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H](C1(C)C)C(=O)O
• InChI: InChI=1S/C16H19N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
• InChIKey: MRSRGWPTGVFSFY-MBNYWOFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4$l^{3}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC Traditional name: (2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4$l^{3}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• Synonyms: N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2-PHENYLACETAMIDE

Database IDs

• PubChem SID: 99445030; 160969594
• PubChem CID: 5289386; 0

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 87.0212 cm^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.75
• LOG S: -1.75
• Solubility (Water): 6.20e+00 g/l

DETAILS

DrugBank - DB08559

Drug information: experimental