4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid

C14H16N2O5 — CID 18581106

IUPAC4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-2-5-15-10(14(18)19)7-13(17)16-9-3-4-11-12(6-9)21-8-20-11/h2-4,6,10,15H,1,5,7-8H2,(H,16,17)(H,18,19)
InChIKeyBREBAIUANYODOY-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.97
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid

4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid (PubChem CID 18581106) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
PubChem CID18581106
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-2-5-15-10(14(18)19)7-13(17)16-9-3-4-11-12(6-9)21-8-20-11/h2-4,6,10,15H,1,5,7-8H2,(H,16,17)(H,18,19)
InChIKeyBREBAIUANYODOY-UHFFFAOYSA-N
XLogP0.97
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
CID 35526882
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
CID 43631468
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
3-[acetyl(prop-2-enyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115680
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid
CID 119913138
N-(1,3-benzodioxol-5-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258065
N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110351
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
N-(1,3-benzodioxol-5-yl)-3-piperidin-4-ylbutanamide
CID 119668964
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid (CID 18581106) is 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)Nc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The InChIKey is BREBAIUANYODOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-5-15-10(14(18)19)7-13(17)16-9-3-4-11-12(6-9)21-8-20-11/h2-4,6,10,15H,1,5,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 18581106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).