5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid

C21H18N2O7 — CID 2800106

IUPAC5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
SMILESO=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)COCO2
InChIInChI=1S/C21H18N2O7/c24-18(22-13-5-7-17-12(9-13)10-29-11-30-17)8-6-16(21(27)28)23-19(25)14-3-1-2-4-15(14)20(23)26/h1-5,7,9,16H,6,8,10-11H2,(H,22,24)(H,27,28)
InChIKeyPTBUGUXRRPKHNB-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.02
Rot. Bonds6

About 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid

5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid (PubChem CID 2800106) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
PubChem CID2800106
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
SMILESO=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)COCO2
InChIInChI=1S/C21H18N2O7/c24-18(22-13-5-7-17-12(9-13)10-29-11-30-17)8-6-16(21(27)28)23-19(25)14-3-1-2-4-15(14)20(23)26/h1-5,7,9,16H,6,8,10-11H2,(H,22,24)(H,27,28)
InChIKeyPTBUGUXRRPKHNB-UHFFFAOYSA-N
XLogP2.02
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4H-1,3-benzodioxin-6-yl)-3-phenylurea
CID 69476954
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4885143
5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid
CID 170924385
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41071000
5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid
CID 71129379
2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid
CID 119913138
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916

Frequently Asked Questions

What is the IUPAC name of 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid (CID 2800106) is 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid is O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)COCO2.
What is the InChIKey of 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid?
The InChIKey is PTBUGUXRRPKHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c24-18(22-13-5-7-17-12(9-13)10-29-11-30-17)8-6-16(21(27)28)23-19(25)14-3-1-2-4-15(14)20(23)26/h1-5,7,9,16H,6,8,10-11H2,(H,22,24)(H,27,28).
What are the key properties of 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid?
5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid has a molecular weight of 410.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 2800106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).