[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C20H18N2O5 — CID 7239318

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)oc2ccccc12
InChIInChI=1S/C20H18N2O5/c1-11-15-5-3-4-6-16(15)27-17(11)20(25)26-12(2)19(24)22-14-9-7-13(8-10-14)18(21)23/h3-10,12H,1-2H3,(H2,21,23)(H,22,24)/t12-/m0/s1
InChIKeyDEUMKYDAYXZALA-LBPRGKRZSA-N
MW366.37 g/mol
LogP3.02
Rot. Bonds5

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7239318) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7239318
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)oc2ccccc12
InChIInChI=1S/C20H18N2O5/c1-11-15-5-3-4-6-16(15)27-17(11)20(25)26-12(2)19(24)22-14-9-7-13(8-10-14)18(21)23/h3-10,12H,1-2H3,(H2,21,23)(H,22,24)/t12-/m0/s1
InChIKeyDEUMKYDAYXZALA-LBPRGKRZSA-N
XLogP3.02
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2639610
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292178
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239292
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2635258
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506354
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739080
(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 16577444
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 7239318) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)oc2ccccc12.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DEUMKYDAYXZALA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-11-15-5-3-4-6-16(15)27-17(11)20(25)26-12(2)19(24)22-14-9-7-13(8-10-14)18(21)23/h3-10,12H,1-2H3,(H2,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7239318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).