DTXSID90859140
C₁₆H₁₈N₂O₅S·350.400 g/mol·CID 4731
IUPAC: 3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Also known as: 3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, RefChem:1065630, DTXCID90196668, 3,3-Dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
350.400g/mol
Exact Mass
350.093643Da
Monoisotopic Mass
350.093643Da
XLogP
2.1
Polar Surface Area
121.0Ų
Complexity
547
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
6
Rotatable Bonds
5
Heavy Atoms
24
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 350.4 g/mol
MW ≤ 500
✓ 2.1
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 6
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)
Isomers8 compounds with formula C₁₆H₁₈N₂O₅S
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6869 · 350.4 g/mol
N-hydroxy-2-[2-hydroxyethyl-(4-phenylphenyl)sulfonylamino]acetamide
CID 24178109 · 350.4 g/mol
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 120720 · 350.4 g/mol
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxyacetamide
CID 10594000 · 350.4 g/mol
2-amino-N-hydroxy-2-methyl-3-(4-phenoxyphenyl)sulfonylpropanamide
CID 9841323 · 350.4 g/mol
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 2800759 · 350.4 g/mol
2-(4-ethoxyphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 1193007 · 350.4 g/mol
N-[(E)-(2,3,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 5348459 · 350.4 g/mol