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

C21H23N3O11S — CID 10324554

IUPAC2-[[(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
SMILESCO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(=O)OC(=O)NCc3ccccc3)CS(=O)(=O)[C@H]12
InChIInChI=1S/C21H23N3O11S/c1-23(9-14(25)26)17(27)15-13(11-36(31,32)19-16(33-2)18(28)24(15)19)10-34-21(30)35-20(29)22-8-12-6-4-3-5-7-12/h3-7,16,19H,8-11H2,1-2H3,(H,22,29)(H,25,26)/t16-,19+/m0/s1
InChIKeyLSVCODFNACUOPM-QFBILLFUSA-N
MW525.49 g/mol
LogP-0.54
Rot. Bonds8

About 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

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 (PubChem CID 10324554) has the molecular formula C21H23N3O11S and a molecular weight of 525.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID10324554
Molecular FormulaC21H23N3O11S
Molecular Weight525.49 g/mol
Exact Mass525.11
IUPAC Name2-[[(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
SMILESCO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(=O)OC(=O)NCc3ccccc3)CS(=O)(=O)[C@H]12
InChIInChI=1S/C21H23N3O11S/c1-23(9-14(25)26)17(27)15-13(11-36(31,32)19-16(33-2)18(28)24(15)19)10-34-21(30)35-20(29)22-8-12-6-4-3-5-7-12/h3-7,16,19H,8-11H2,1-2H3,(H,22,29)(H,25,26)/t16-,19+/m0/s1
InChIKeyLSVCODFNACUOPM-QFBILLFUSA-N
XLogP-0.54
TPSA185.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[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
tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylethoxy)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726847
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
[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
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
benzyl ethylcarbamoyl carbonate
CID 174255630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(=O)OC(=O)NCc3ccccc3)CS(=O)(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is LSVCODFNACUOPM-QFBILLFUSA-N. The full InChI is InChI=1S/C21H23N3O11S/c1-23(9-14(25)26)17(27)15-13(11-36(31,32)19-16(33-2)18(28)24(15)19)10-34-21(30)35-20(29)22-8-12-6-4-3-5-7-12/h3-7,16,19H,8-11H2,1-2H3,(H,22,29)(H,25,26)/t16-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 525.49 g/mol, XLogP of -0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10324554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).