4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid

C20H22N2O9S — CID 14760319

IUPAC4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)N(C)Cc3ccc(C(=O)O)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIInChI=1S/C20H22N2O9S/c1-11(23)31-9-14-10-32(28,29)19-16(30-3)18(25)22(19)15(14)17(24)21(2)8-12-4-6-13(7-5-12)20(26)27/h4-7,16,19H,8-10H2,1-3H3,(H,26,27)/t16-,19+/m0/s1
InChIKeyVQDLJFJOUDBOID-QFBILLFUSA-N
MW466.47 g/mol
LogP-0.23
Rot. Bonds7

About 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid

4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid (PubChem CID 14760319) has the molecular formula C20H22N2O9S and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid
PubChem CID14760319
Molecular FormulaC20H22N2O9S
Molecular Weight466.47 g/mol
Exact Mass466.10
IUPAC Name4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)N(C)Cc3ccc(C(=O)O)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIInChI=1S/C20H22N2O9S/c1-11(23)31-9-14-10-32(28,29)19-16(30-3)18(25)22(19)15(14)17(24)21(2)8-12-4-6-13(7-5-12)20(26)27/h4-7,16,19H,8-10H2,1-3H3,(H,26,27)/t16-,19+/m0/s1
InChIKeyVQDLJFJOUDBOID-QFBILLFUSA-N
XLogP-0.23
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid (CID 14760319) is 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid is CO[C@H]1C(=O)N2C(C(=O)N(C)Cc3ccc(C(=O)O)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12.
What is the InChIKey of 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid?
The InChIKey is VQDLJFJOUDBOID-QFBILLFUSA-N. The full InChI is InChI=1S/C20H22N2O9S/c1-11(23)31-9-14-10-32(28,29)19-16(30-3)18(25)22(19)15(14)17(24)21(2)8-12-4-6-13(7-5-12)20(26)27/h4-7,16,19H,8-10H2,1-3H3,(H,26,27)/t16-,19+/m0/s1.
What are the key properties of 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid?
4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid has a molecular weight of 466.47 g/mol, XLogP of -0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 14760319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).