(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N6O5S2 — CID 22791899

About (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22791899) has the molecular formula C19H20N6O5S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22791899
• Molecular Formula: C19H20N6O5S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.09
• IUPAC Name: (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc(CO)cc1
• InChI: InChI=1S/C19H20N6O5S2/c20-13(10-3-1-9(6-26)2-4-10)16(27)22-14-17(28)25-15(19(29)30)11(8-32-18(14)25)7-31-12-5-21-24-23-12/h1-5,13-14,18,26H,6-8,20H2,(H,22,27)(H,29,30)(H,21,23,24)/t13?,14-,18+/m1/s1
• InChIKey: GOUZKJYCJYJVCL-HJFZTSBYSA-N
• XLogP: -0.17
• TPSA: 174.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22791899) is (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc(CO)cc1.

What is the InChIKey of (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GOUZKJYCJYJVCL-HJFZTSBYSA-N. The full InChI is InChI=1S/C19H20N6O5S2/c20-13(10-3-1-9(6-26)2-4-10)16(27)22-14-17(28)25-15(19(29)30)11(8-32-18(14)25)7-31-12-5-21-24-23-12/h1-5,13-14,18,26H,6-8,20H2,(H,22,27)(H,29,30)(H,21,23,24)/t13?,14-,18+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 476.54 g/mol, XLogP of -0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22791899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).