3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H19N3O7S — CID 20506729

IUPAC3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)CCNC(N)=O)CC12
InChIInChI=1S/C13H19N3O7S/c1-6(17)9-8-4-7(10(12(19)20)16(8)11(9)18)5-24(22,23)3-2-15-13(14)21/h6,8-9,17H,2-5H2,1H3,(H,19,20)(H3,14,15,21)
InChIKeySXPMICWKALAWTB-UHFFFAOYSA-N
MW361.38 g/mol
LogP-1.98
Rot. Bonds7

About 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20506729) has the molecular formula C13H19N3O7S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20506729
Molecular FormulaC13H19N3O7S
Molecular Weight361.38 g/mol
Exact Mass361.09
IUPAC Name3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)CCNC(N)=O)CC12
InChIInChI=1S/C13H19N3O7S/c1-6(17)9-8-4-7(10(12(19)20)16(8)11(9)18)5-24(22,23)3-2-15-13(14)21/h6,8-9,17H,2-5H2,1H3,(H,19,20)(H3,14,15,21)
InChIKeySXPMICWKALAWTB-UHFFFAOYSA-N
XLogP-1.98
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20506729) is 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)CCNC(N)=O)CC12.
What is the InChIKey of 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SXPMICWKALAWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O7S/c1-6(17)9-8-4-7(10(12(19)20)16(8)11(9)18)5-24(22,23)3-2-15-13(14)21/h6,8-9,17H,2-5H2,1H3,(H,19,20)(H3,14,15,21).
What are the key properties of 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of -1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20506729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).