(4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H20N2O8S — CID 15708835

IUPAC(4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NS(=O)(=O)c3ccccc3)[C@H](C)[C@H]12
InChIInChI=1S/C18H20N2O8S/c1-9-12(15(17(23)24)20-14(9)13(10(2)21)16(20)22)8-28-18(25)19-29(26,27)11-6-4-3-5-7-11/h3-7,9-10,13-14,21H,8H2,1-2H3,(H,19,25)(H,23,24)/t9-,10+,13+,14+/m0/s1
InChIKeyTVACZTZKOYOOBT-GZZJDILISA-N
MW424.43 g/mol
LogP0.30
Rot. Bonds6

About (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15708835) has the molecular formula C18H20N2O8S and a molecular weight of 424.43 g/mol. Its IUPAC name is (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID15708835
Molecular FormulaC18H20N2O8S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name(4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NS(=O)(=O)c3ccccc3)[C@H](C)[C@H]12
InChIInChI=1S/C18H20N2O8S/c1-9-12(15(17(23)24)20-14(9)13(10(2)21)16(20)22)8-28-18(25)19-29(26,27)11-6-4-3-5-7-11/h3-7,9-10,13-14,21H,8H2,1-2H3,(H,19,25)(H,23,24)/t9-,10+,13+,14+/m0/s1
InChIKeyTVACZTZKOYOOBT-GZZJDILISA-N
XLogP0.30
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15089596
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155445166
(4R,5S,6S)-3-diphenoxyphosphoryl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844183
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10692483
(4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842690
(1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid
CID 54112654
methyl N-(benzenesulfonyl)carbamate
CID 676519
(4R,5S,6S)-3-(1,3-diaminopropan-2-yloxy)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139637339
(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54768018

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15708835) is (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NS(=O)(=O)c3ccccc3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is TVACZTZKOYOOBT-GZZJDILISA-N. The full InChI is InChI=1S/C18H20N2O8S/c1-9-12(15(17(23)24)20-14(9)13(10(2)21)16(20)22)8-28-18(25)19-29(26,27)11-6-4-3-5-7-11/h3-7,9-10,13-14,21H,8H2,1-2H3,(H,19,25)(H,23,24)/t9-,10+,13+,14+/m0/s1.
What are the key properties of (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 424.43 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15708835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).