[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

C22H22N2O6 — CID 8939855

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O6/c1-15(24-20(25)10-8-16-5-3-2-4-6-16)22(27)28-13-21(26)23-12-17-7-9-18-19(11-17)30-14-29-18/h2-11,15H,12-14H2,1H3,(H,23,26)(H,24,25)/b10-8+/t15-/m0/s1
InChIKeyKWCLLKHHGBVJJC-HQPKTYMTSA-N
MW410.43 g/mol
LogP1.79
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8939855) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8939855
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O6/c1-15(24-20(25)10-8-16-5-3-2-4-6-16)22(27)28-13-21(26)23-12-17-7-9-18-19(11-17)30-14-29-18/h2-11,15H,12-14H2,1H3,(H,23,26)(H,24,25)/b10-8+/t15-/m0/s1
InChIKeyKWCLLKHHGBVJJC-HQPKTYMTSA-N
XLogP1.79
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9314637
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991532
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940535
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3347038
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 5017426
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623757
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597823
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2530360
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8939855) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is KWCLLKHHGBVJJC-HQPKTYMTSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-15(24-20(25)10-8-16-5-3-2-4-6-16)22(27)28-13-21(26)23-12-17-7-9-18-19(11-17)30-14-29-18/h2-11,15H,12-14H2,1H3,(H,23,26)(H,24,25)/b10-8+/t15-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 410.43 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8939855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).