2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid

C19H20N2O9S — CID 15932418

IUPAC2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(=O)c3ccccc3)CS(=O)(=O)[C@H]12
InChIInChI=1S/C19H20N2O9S/c1-20(8-13(22)23)16(24)14-12(9-30-19(26)11-6-4-3-5-7-11)10-31(27,28)18-15(29-2)17(25)21(14)18/h3-7,15,18H,8-10H2,1-2H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyUERQLWZLUIKLGY-MAUKXSAKSA-N
MW452.44 g/mol
LogP-0.75
Rot. Bonds7

About 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid

2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid (PubChem CID 15932418) has the molecular formula C19H20N2O9S and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
PubChem CID15932418
Molecular FormulaC19H20N2O9S
Molecular Weight452.44 g/mol
Exact Mass452.09
IUPAC Name2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(=O)c3ccccc3)CS(=O)(=O)[C@H]12
InChIInChI=1S/C19H20N2O9S/c1-20(8-13(22)23)16(24)14-12(9-30-19(26)11-6-4-3-5-7-11)10-31(27,28)18-15(29-2)17(25)21(14)18/h3-7,15,18H,8-10H2,1-2H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyUERQLWZLUIKLGY-MAUKXSAKSA-N
XLogP-0.75
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[(6R,7S)-3-(benzylcarbamoyloxycarbonyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
CID 10324554
[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 14760261
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
tert-butyl 2-[[(7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetate
CID 22845015
3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
CID 14760249
(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 162515548
(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54093277
[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760241
(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22845002
tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67823435
tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760352
benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14315408

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid (CID 15932418) is 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid is CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(=O)c3ccccc3)CS(=O)(=O)[C@H]12.
What is the InChIKey of 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid?
The InChIKey is UERQLWZLUIKLGY-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H20N2O9S/c1-20(8-13(22)23)16(24)14-12(9-30-19(26)11-6-4-3-5-7-11)10-31(27,28)18-15(29-2)17(25)21(14)18/h3-7,15,18H,8-10H2,1-2H3,(H,22,23)/t15-,18+/m0/s1.
What are the key properties of 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid?
2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid has a molecular weight of 452.44 g/mol, XLogP of -0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 15932418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).