(7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H20FN3O7S2 — CID 130225549

About (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 130225549) has the molecular formula C18H20FN3O7S2 and a molecular weight of 473.50 g/mol. Its IUPAC name is (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 130225549
• Molecular Formula: C18H20FN3O7S2
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.07
• IUPAC Name: (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NCCS(=O)(=O)F)c3ccc(O)cc3)C2SC1
• InChI: InChI=1S/C18H20FN3O7S2/c1-9-8-30-17-13(16(25)22(17)14(9)18(26)27)21-15(24)12(20-6-7-31(19,28)29)10-2-4-11(23)5-3-10/h2-5,12-13,17,20,23H,6-8H2,1H3,(H,21,24)(H,26,27)/t12-,13-,17?/m1/s1
• InChIKey: PTUJEIAZFXHWHN-NURAXWSTSA-N
• XLogP: 0.08
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 130225549) is (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NCCS(=O)(=O)F)c3ccc(O)cc3)C2SC1.

What is the InChIKey of (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PTUJEIAZFXHWHN-NURAXWSTSA-N. The full InChI is InChI=1S/C18H20FN3O7S2/c1-9-8-30-17-13(16(25)22(17)14(9)18(26)27)21-15(24)12(20-6-7-31(19,28)29)10-2-4-11(23)5-3-10/h2-5,12-13,17,20,23H,6-8H2,1H3,(H,21,24)(H,26,27)/t12-,13-,17?/m1/s1.

What are the key properties of (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[(2R)-2-(2-fluorosulfonylethylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 130225549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).