(3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid

C24H21N3O11S — CID 22849498

IUPAC(3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid
SMILESCCn1cc(C(=O)OC2[C@H](NC(=O)COc3ccccc3)C(=O)N2S(=O)(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C24H21N3O11S/c1-2-26-10-15(21(29)14-8-17-18(9-16(14)26)37-12-36-17)24(31)38-23-20(22(30)27(23)39(32,33)34)25-19(28)11-35-13-6-4-3-5-7-13/h3-10,20,23H,2,11-12H2,1H3,(H,25,28)(H,32,33,34)/t20-,23?/m1/s1
InChIKeyWFBKFLDMVBAPEG-PPUHSXQSSA-N
MW559.51 g/mol
LogP0.44
Rot. Bonds8

About (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid

(3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid (PubChem CID 22849498) has the molecular formula C24H21N3O11S and a molecular weight of 559.51 g/mol. Its IUPAC name is (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid
PubChem CID22849498
Molecular FormulaC24H21N3O11S
Molecular Weight559.51 g/mol
Exact Mass559.09
IUPAC Name(3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid
SMILESCCn1cc(C(=O)OC2[C@H](NC(=O)COc3ccccc3)C(=O)N2S(=O)(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C24H21N3O11S/c1-2-26-10-15(21(29)14-8-17-18(9-16(14)26)37-12-36-17)24(31)38-23-20(22(30)27(23)39(32,33)34)25-19(28)11-35-13-6-4-3-5-7-13/h3-10,20,23H,2,11-12H2,1H3,(H,25,28)(H,32,33,34)/t20-,23?/m1/s1
InChIKeyWFBKFLDMVBAPEG-PPUHSXQSSA-N
XLogP0.44
TPSA179.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid?
The IUPAC name of (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid (CID 22849498) is (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid.
What is the SMILES notation for (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid?
The canonical SMILES for (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid is CCn1cc(C(=O)OC2[C@H](NC(=O)COc3ccccc3)C(=O)N2S(=O)(=O)O)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid?
The InChIKey is WFBKFLDMVBAPEG-PPUHSXQSSA-N. The full InChI is InChI=1S/C24H21N3O11S/c1-2-26-10-15(21(29)14-8-17-18(9-16(14)26)37-12-36-17)24(31)38-23-20(22(30)27(23)39(32,33)34)25-19(28)11-35-13-6-4-3-5-7-13/h3-10,20,23H,2,11-12H2,1H3,(H,25,28)(H,32,33,34)/t20-,23?/m1/s1.
What are the key properties of (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid?
(3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid has a molecular weight of 559.51 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)oxy-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-1-sulfonic acid is sourced from PubChem (CID 22849498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).