(6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H21N5O5S2 — CID 22794073

About (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794073) has the molecular formula C16H21N5O5S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22794073
• Molecular Formula: C16H21N5O5S2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.10
• IUPAC Name: (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Cc1n[nH]nc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1
• InChI: InChI=1S/C16H21N5O5S2/c1-16(2,3)26-9(22)4-8-12(19-20-18-8)27-5-7-6-28-14-10(17)13(23)21(14)11(7)15(24)25/h10,14H,4-6,17H2,1-3H3,(H,24,25)(H,18,19,20)/t10?,14-/m0/s1
• InChIKey: SXMBUMZGEQPWSF-SBNLOKMTSA-N
• XLogP: 0.36
• TPSA: 151.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794073) is (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)Cc1n[nH]nc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.

What is the InChIKey of (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SXMBUMZGEQPWSF-SBNLOKMTSA-N. The full InChI is InChI=1S/C16H21N5O5S2/c1-16(2,3)26-9(22)4-8-12(19-20-18-8)27-5-7-6-28-14-10(17)13(23)21(14)11(7)15(24)25/h10,14H,4-6,17H2,1-3H3,(H,24,25)(H,18,19,20)/t10?,14-/m0/s1.

What are the key properties of (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.51 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).