1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

C18H19N3O6S — CID 22790467

IUPAC1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
SMILESO=C(O)CCCC(=O)NC1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@@H]12
InChIInChI=1S/C18H19N3O6S/c22-13(2-1-3-14(23)24)19-15-16(25)21-9-11(10-28-17(15)21)8-20-6-4-12(5-7-20)18(26)27/h4-7,9,15,17H,1-3,8,10H2,(H2-,19,22,23,24,26,27)/t15?,17-/m0/s1
InChIKeyBSSOJMAWELPOKS-LWKPJOBUSA-N
MW405.43 g/mol
LogP-1.12
Rot. Bonds8

About 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate (PubChem CID 22790467) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
PubChem CID22790467
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
SMILESO=C(O)CCCC(=O)NC1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@@H]12
InChIInChI=1S/C18H19N3O6S/c22-13(2-1-3-14(23)24)19-15-16(25)21-9-11(10-28-17(15)21)8-20-6-4-12(5-7-20)18(26)27/h4-7,9,15,17H,1-3,8,10H2,(H2-,19,22,23,24,26,27)/t15?,17-/m0/s1
InChIKeyBSSOJMAWELPOKS-LWKPJOBUSA-N
XLogP-1.12
TPSA130.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?
The IUPAC name of 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate (CID 22790467) is 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?
The canonical SMILES for 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate is O=C(O)CCCC(=O)NC1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@@H]12.
What is the InChIKey of 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?
The InChIKey is BSSOJMAWELPOKS-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H19N3O6S/c22-13(2-1-3-14(23)24)19-15-16(25)21-9-11(10-28-17(15)21)8-20-6-4-12(5-7-20)18(26)27/h4-7,9,15,17H,1-3,8,10H2,(H2-,19,22,23,24,26,27)/t15?,17-/m0/s1.
What are the key properties of 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?
1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate has a molecular weight of 405.43 g/mol, XLogP of -1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 22790467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).