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

C18H20N3O6S+ — CID 22790468

IUPAC1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
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)/p+1/t15?,17-/m0/s1
InChIKeyBSSOJMAWELPOKS-LWKPJOBUSA-O
MW406.44 g/mol
LogP0.21
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-carboxylic acid

1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 22790468) has the molecular formula C18H20N3O6S+ and a molecular weight of 406.44 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-carboxylic acid.

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-carboxylic acid
PubChem CID22790468
Molecular FormulaC18H20N3O6S+
Molecular Weight406.44 g/mol
Exact Mass406.11
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-carboxylic acid
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)/p+1/t15?,17-/m0/s1
InChIKeyBSSOJMAWELPOKS-LWKPJOBUSA-O
XLogP0.21
TPSA127.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-carboxylic acid 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-carboxylic acid?
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-carboxylic acid (CID 22790468) 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-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid 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-carboxylic acid?
The InChIKey is BSSOJMAWELPOKS-LWKPJOBUSA-O. 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)/p+1/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-carboxylic acid?
1-[[(6S)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-carboxylic acid is sourced from PubChem (CID 22790468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).