[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate

C20H20N2O6 — CID 4782123

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H20N2O6/c1-13(23)21-16(14-5-3-2-4-6-14)10-20(25)26-11-19(24)22-15-7-8-17-18(9-15)28-12-27-17/h2-9,16H,10-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyXNDYHFSDMCFUEY-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.16
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (PubChem CID 4782123) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
PubChem CID4782123
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H20N2O6/c1-13(23)21-16(14-5-3-2-4-6-14)10-20(25)26-11-19(24)22-15-7-8-17-18(9-15)28-12-27-17/h2-9,16H,10-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyXNDYHFSDMCFUEY-UHFFFAOYSA-N
XLogP2.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2161567
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
CID 14630801
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] propanoate
CID 2357786
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] butanoate
CID 2428735
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555468
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 4430991
N-(1,3-benzodioxol-5-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497309
phenylmethyl 2-(N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)carbamoyl)pyrrolidinecarbo xylate
CID 2876217

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (CID 4782123) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The InChIKey is XNDYHFSDMCFUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-13(23)21-16(14-5-3-2-4-6-14)10-20(25)26-11-19(24)22-15-7-8-17-18(9-15)28-12-27-17/h2-9,16H,10-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate has a molecular weight of 384.39 g/mol, XLogP of 2.16, 7 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-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 4782123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).