(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H20N2O8S2 — CID 90677876

IUPAC(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C15H20N2O8S2/c1-3-4-27(23,24)7-10(19)16-11-13(20)17-12(15(21)22)9(5-25-8(2)18)6-26-14(11)17/h11,14H,3-7H2,1-2H3,(H,16,19)(H,21,22)/t11-,14-/m1/s1
InChIKeyZQMLDWIZZSVXJY-BXUZGUMPSA-N
MW420.47 g/mol
LogP-0.89
Rot. Bonds8

About (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90677876) has the molecular formula C15H20N2O8S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90677876
Molecular FormulaC15H20N2O8S2
Molecular Weight420.47 g/mol
Exact Mass420.07
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C15H20N2O8S2/c1-3-4-27(23,24)7-10(19)16-11-13(20)17-12(15(21)22)9(5-25-8(2)18)6-26-14(11)17/h11,14H,3-7H2,1-2H3,(H,16,19)(H,21,22)/t11-,14-/m1/s1
InChIKeyZQMLDWIZZSVXJY-BXUZGUMPSA-N
XLogP-0.89
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90677876) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZQMLDWIZZSVXJY-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H20N2O8S2/c1-3-4-27(23,24)7-10(19)16-11-13(20)17-12(15(21)22)9(5-25-8(2)18)6-26-14(11)17/h11,14H,3-7H2,1-2H3,(H,16,19)(H,21,22)/t11-,14-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of -0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90677876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).