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

C12H14N2O5 — CID 62669555

IUPAC3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7(11(15)16)5-13-12(17)14-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyZANVPTJJJFZGRN-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.26
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 62669555) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
PubChem CID62669555
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7(11(15)16)5-13-12(17)14-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyZANVPTJJJFZGRN-UHFFFAOYSA-N
XLogP1.26
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 52580627
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
CID 95367592
1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 94125086
2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
CID 5230063
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid (CID 62669555) is 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid is CC(CNC(=O)Nc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is ZANVPTJJJFZGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7(11(15)16)5-13-12(17)14-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid?
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 62669555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).