2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid

C22H24N2O6S — CID 91927916

IUPAC2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C22H24N2O6S/c1-5-13-6-14-17(29-8-15(20(14)26)21-23-12(4)10-31-21)7-16(13)30-9-18(25)24-19(11(2)3)22(27)28/h6-8,10-11,19H,5,9H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyZDANSFSJRUEFAM-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.39
Rot. Bonds8

About 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid

2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid (PubChem CID 91927916) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid
PubChem CID91927916
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C22H24N2O6S/c1-5-13-6-14-17(29-8-15(20(14)26)21-23-12(4)10-31-21)7-16(13)30-9-18(25)24-19(11(2)3)22(27)28/h6-8,10-11,19H,5,9H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyZDANSFSJRUEFAM-UHFFFAOYSA-N
XLogP3.39
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid (CID 91927916) is 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid?
The InChIKey is ZDANSFSJRUEFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-5-13-6-14-17(29-8-15(20(14)26)21-23-12(4)10-31-21)7-16(13)30-9-18(25)24-19(11(2)3)22(27)28/h6-8,10-11,19H,5,9H2,1-4H3,(H,24,25)(H,27,28).
What are the key properties of 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid?
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid has a molecular weight of 444.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91927916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).