[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C22H20N2O7 — CID 2447773

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O7/c1-12(2)19(24-20(26)14-5-3-4-6-15(14)21(24)27)22(28)29-10-18(25)23-13-7-8-16-17(9-13)31-11-30-16/h3-9,12,19H,10-11H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyALSVOBQADKAEKI-IBGZPJMESA-N
MW424.41 g/mol
LogP2.22
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 2447773) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID2447773
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O7/c1-12(2)19(24-20(26)14-5-3-4-6-15(14)21(24)27)22(28)29-10-18(25)23-13-7-8-16-17(9-13)31-11-30-16/h3-9,12,19H,10-11H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyALSVOBQADKAEKI-IBGZPJMESA-N
XLogP2.22
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1(3H)-Isobenzofuranone, 3-(1,3-benzodioxol-5-ylamino)-
CID 652596
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2161567
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2221614
N-1,3-benzodioxol-5-yl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-L-prolinamide
CID 16399116
N-(3,4-dimethoxyphenyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3236167
N-1,3-benzodioxol-5-yl-2-cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 3243353
N-1,3-benzodioxol-5-yl-3-oxo-2-propylisoindoline-4-carboxamide
CID 3244572
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
CID 9799300
5-Anilino-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]isoindole-1,3-dione
CID 17989369
N-(1,3-benzodioxol-5-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 881514
N-1,3-benzodioxol-5-yl-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide
CID 1188836
N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 1251466

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 2447773) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is ALSVOBQADKAEKI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N2O7/c1-12(2)19(24-20(26)14-5-3-4-6-15(14)21(24)27)22(28)29-10-18(25)23-13-7-8-16-17(9-13)31-11-30-16/h3-9,12,19H,10-11H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 424.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 2447773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).