(4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H18N4O4S — CID 54499543

About (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54499543) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 54499543
• Molecular Formula: C14H18N4O4S
• Molecular Weight: 338.39 g/mol
• Exact Mass: 338.10
• IUPAC Name: (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn[nH]n3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C14H18N4O4S/c1-6-10-9(7(2)19)13(20)18(10)11(14(21)22)12(6)23-4-3-8-5-15-17-16-8/h5-7,9-10,19H,3-4H2,1-2H3,(H,21,22)(H,15,16,17)/t6-,7-,9+,10+/m1/s1
• InChIKey: YBLRMYKJANFKAM-XFFJFQIUSA-N
• XLogP: 0.23
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.39
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54499543) is (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn[nH]n3)[C@H](C)[C@@H]12.

What is the InChIKey of (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is YBLRMYKJANFKAM-XFFJFQIUSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-6-10-9(7(2)19)13(20)18(10)11(14(21)22)12(6)23-4-3-8-5-15-17-16-8/h5-7,9-10,19H,3-4H2,1-2H3,(H,21,22)(H,15,16,17)/t6-,7-,9+,10+/m1/s1.

What are the key properties of (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54499543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).