2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid

C14H18N2O5 — CID 79814694

IUPAC2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-14(4-2,12(17)18)16-13(19)15-9-5-6-10-11(7-9)21-8-20-10/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyMEIFIZJAJFTTMX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.18
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid

2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid (PubChem CID 79814694) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
PubChem CID79814694
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-3-14(4-2,12(17)18)16-13(19)15-9-5-6-10-11(7-9)21-8-20-10/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyMEIFIZJAJFTTMX-UHFFFAOYSA-N
XLogP2.18
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid 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

2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid
CID 61193605
1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213317
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid (CID 79814694) is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid?
The InChIKey is MEIFIZJAJFTTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-14(4-2,12(17)18)16-13(19)15-9-5-6-10-11(7-9)21-8-20-10/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid?
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 79814694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).