(2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H20N4O9S — CID 18598675

IUPAC(2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)c1C(=O)OCC
InChIInChI=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-/m0/s1
InChIKeyPAQKRZZHOZBVFM-HCYDYPBKSA-N
MW444.42 g/mol
LogP-1.17
Rot. Bonds7

About (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18598675) has the molecular formula C16H20N4O9S and a molecular weight of 444.42 g/mol. Its IUPAC name is (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18598675
Molecular FormulaC16H20N4O9S
Molecular Weight444.42 g/mol
Exact Mass444.10
IUPAC Name(2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)c1C(=O)OCC
InChIInChI=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-/m0/s1
InChIKeyPAQKRZZHOZBVFM-HCYDYPBKSA-N
XLogP-1.17
TPSA175.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18598675) is (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-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,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PAQKRZZHOZBVFM-HCYDYPBKSA-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-/m0/s1.
What are the key properties of (2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-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,5S)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18598675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).