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

C13H18N4O5S — CID 20506816

IUPAC3-(3-azidopropylsulfinylmethyl)-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)CCCN=[N+]=[N-])CC12
InChIInChI=1S/C13H18N4O5S/c1-7(18)10-9-5-8(6-23(22)4-2-3-15-16-14)11(13(20)21)17(9)12(10)19/h7,9-10,18H,2-6H2,1H3,(H,20,21)
InChIKeyFVDHGZDNFUTPOP-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.39
Rot. Bonds8

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

3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20506816) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20506816
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name3-(3-azidopropylsulfinylmethyl)-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)CCCN=[N+]=[N-])CC12
InChIInChI=1S/C13H18N4O5S/c1-7(18)10-9-5-8(6-23(22)4-2-3-15-16-14)11(13(20)21)17(9)12(10)19/h7,9-10,18H,2-6H2,1H3,(H,20,21)
InChIKeyFVDHGZDNFUTPOP-UHFFFAOYSA-N
XLogP0.39
TPSA143.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[3-(aminomethylideneamino)propylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506736
3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506809
3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13132548
3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506700
3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506614
(5R,6S)-3-[3-(aminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10516939
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
3-(1-carbamoyloxypropan-2-ylsulfonylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506606
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
3-(3-aminopropylsulfanylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506738
3-[2-(aminomethylideneamino)ethylsulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13132540
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964

Frequently Asked Questions

What is the IUPAC name of 3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20506816) is 3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-azidopropylsulfinylmethyl)-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)CCCN=[N+]=[N-])CC12.
What is the InChIKey of 3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FVDHGZDNFUTPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-7(18)10-9-5-8(6-23(22)4-2-3-15-16-14)11(13(20)21)17(9)12(10)19/h7,9-10,18H,2-6H2,1H3,(H,20,21).
What are the key properties of 3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azidopropylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20506816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).