[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

C22H19NO7 — CID 8729876

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc(=O)c2c1
InChIInChI=1S/C22H19NO7/c1-12-3-5-17-15(9-12)16(24)11-20(30-17)22(26)29-13(2)21(25)23-14-4-6-18-19(10-14)28-8-7-27-18/h3-6,9-11,13H,7-8H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyUZQPFMUOVHXAMZ-ZDUSSCGKSA-N
MW409.39 g/mol
LogP3.06
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8729876) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8729876
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc(=O)c2c1
InChIInChI=1S/C22H19NO7/c1-12-3-5-17-15(9-12)16(24)11-20(30-17)22(26)29-13(2)21(25)23-14-4-6-18-19(10-14)28-8-7-27-18/h3-6,9-11,13H,7-8H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyUZQPFMUOVHXAMZ-ZDUSSCGKSA-N
XLogP3.06
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384423
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730235
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384426
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2635258
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384405
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384446
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310221
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384383
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (CID 8729876) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc(=O)c2c1.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is UZQPFMUOVHXAMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19NO7/c1-12-3-5-17-15(9-12)16(24)11-20(30-17)22(26)29-13(2)21(25)23-14-4-6-18-19(10-14)28-8-7-27-18/h3-6,9-11,13H,7-8H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8729876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).