[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate

C21H18N2O7 — CID 7804415

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O7/c1-12(20(26)22-9-13-6-7-16-17(8-13)29-11-28-16)30-18(24)10-23-15-5-3-2-4-14(15)19(25)21(23)27/h2-8,12H,9-11H2,1H3,(H,22,26)/t12-/m0/s1
InChIKeyGPYBZDMMYHFQRV-LBPRGKRZSA-N
MW410.38 g/mol
LogP1.19
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 7804415) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID7804415
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O7/c1-12(20(26)22-9-13-6-7-16-17(8-13)29-11-28-16)30-18(24)10-23-15-5-3-2-4-14(15)19(25)21(23)27/h2-8,12H,9-11H2,1H3,(H,22,26)/t12-/m0/s1
InChIKeyGPYBZDMMYHFQRV-LBPRGKRZSA-N
XLogP1.19
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928538
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576727
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598468
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995064
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632990
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate (CID 7804415) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate is C[C@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is GPYBZDMMYHFQRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-12(20(26)22-9-13-6-7-16-17(8-13)29-11-28-16)30-18(24)10-23-15-5-3-2-4-14(15)19(25)21(23)27/h2-8,12H,9-11H2,1H3,(H,22,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 410.38 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 7804415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).