[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C20H26N2O6 — CID 8736790

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(C)c2c1
InChIInChI=1S/C20H26N2O6/c1-7-26-13-8-9-15-14(10-13)11(2)16(28-15)18(24)27-12(3)17(23)21-19(25)22-20(4,5)6/h8-10,12H,7H2,1-6H3,(H2,21,22,23,25)/t12-/m0/s1
InChIKeySMYMESACZVVMSY-LBPRGKRZSA-N
MW390.44 g/mol
LogP3.31
Rot. Bonds5

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8736790) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8736790
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(C)c2c1
InChIInChI=1S/C20H26N2O6/c1-7-26-13-8-9-15-14(10-13)11(2)16(28-15)18(24)27-12(3)17(23)21-19(25)22-20(4,5)6/h8-10,12H,7H2,1-6H3,(H2,21,22,23,25)/t12-/m0/s1
InChIKeySMYMESACZVVMSY-LBPRGKRZSA-N
XLogP3.31
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736698
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950914
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736687
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736736
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736680
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3954762
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736688
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988123
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3465132
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270253
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
N-(4-acetamidophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8701405

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 8736790) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(C)c2c1.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is SMYMESACZVVMSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-7-26-13-8-9-15-14(10-13)11(2)16(28-15)18(24)27-12(3)17(23)21-19(25)22-20(4,5)6/h8-10,12H,7H2,1-6H3,(H2,21,22,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8736790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).