1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H27NO9S — CID 22814912

IUPAC1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCC(C)C(=O)OC(C)OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O
InChIInChI=1S/C18H27NO9S/c1-6-7-10(2)16(22)27-12(4)28-17(23)15-18(5,9-26-11(3)20)29(24,25)14-8-13(21)19(14)15/h10,12,14-15H,6-9H2,1-5H3/t10?,12?,14-,15+,18+/m1/s1
InChIKeyMKQLQUNIDNVFCY-YXBYPOGKSA-N
MW433.48 g/mol
LogP0.53
Rot. Bonds8

About 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22814912) has the molecular formula C18H27NO9S and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22814912
Molecular FormulaC18H27NO9S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC Name1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCC(C)C(=O)OC(C)OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O
InChIInChI=1S/C18H27NO9S/c1-6-7-10(2)16(22)27-12(4)28-17(23)15-18(5,9-26-11(3)20)29(24,25)14-8-13(21)19(14)15/h10,12,14-15H,6-9H2,1-5H3/t10?,12?,14-,15+,18+/m1/s1
InChIKeyMKQLQUNIDNVFCY-YXBYPOGKSA-N
XLogP0.53
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22814912) is 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCC(C)C(=O)OC(C)OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O.
What is the InChIKey of 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MKQLQUNIDNVFCY-YXBYPOGKSA-N. The full InChI is InChI=1S/C18H27NO9S/c1-6-7-10(2)16(22)27-12(4)28-17(23)15-18(5,9-26-11(3)20)29(24,25)14-8-13(21)19(14)15/h10,12,14-15H,6-9H2,1-5H3/t10?,12?,14-,15+,18+/m1/s1.
What are the key properties of 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 0.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22814912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).