(2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H20N4O9S — CID 13279764

About (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 13279764) has the molecular formula C16H20N4O9S and a molecular weight of 444.42 g/mol. Its IUPAC name is (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 13279764
• Molecular Formula: C16H20N4O9S
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.10
• IUPAC Name: (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@H]3S2(=O)=O)c1C(=O)OCC
• InChI: InChI=1S/C16H20N4O9S/c1-4-28-14(24)10-11(15(25)29-5-2)19(18-17-10)7-16(3)12(13(22)23)20-8(21)6-9(20)30(16,26)27/h9,12H,4-7H2,1-3H3,(H,22,23)/t9-,12+,16+/m1/s1
• InChIKey: PAQKRZZHOZBVFM-ABYOOWDOSA-N
• XLogP: -1.17
• TPSA: 175.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 13279764) is (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@H]3S2(=O)=O)c1C(=O)OCC.

What is the InChIKey of (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is PAQKRZZHOZBVFM-ABYOOWDOSA-N. The full InChI is InChI=1S/C16H20N4O9S/c1-4-28-14(24)10-11(15(25)29-5-2)19(18-17-10)7-16(3)12(13(22)23)20-8(21)6-9(20)30(16,26)27/h9,12H,4-7H2,1-3H3,(H,22,23)/t9-,12+,16+/m1/s1.

What are the key properties of (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 444.42 g/mol, XLogP of -1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 13279764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).