4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid

C14H18N2O5 — CID 81066358

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(6-13(17)18)8-15-14(19)16-10-2-3-11-12(7-10)21-5-4-20-11/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWTINEJBJWGCABQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.69
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid

4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 81066358) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID81066358
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(6-13(17)18)8-15-14(19)16-10-2-3-11-12(7-10)21-5-4-20-11/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWTINEJBJWGCABQ-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate
CID 95782828
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methyl-2-morpholin-4-ylpentyl)urea
CID 55520723
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 80753547
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 25323299
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 94125086

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid (CID 81066358) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid is CC(CNC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is WTINEJBJWGCABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(6-13(17)18)8-15-14(19)16-10-2-3-11-12(7-10)21-5-4-20-11/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 81066358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).