4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid

C14H17NO6 — CID 82322629

IUPAC4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid
SMILESCC(O)CNC(CC(=O)O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO6/c1-8(16)6-15-10(5-13(17)18)14(19)9-2-3-11-12(4-9)21-7-20-11/h2-4,8,10,15-16H,5-7H2,1H3,(H,17,18)
InChIKeyJUZQYKKZHPUBQY-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.41
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid

4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid (PubChem CID 82322629) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid
PubChem CID82322629
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid
SMILESCC(O)CNC(CC(=O)O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO6/c1-8(16)6-15-10(5-13(17)18)14(19)9-2-3-11-12(4-9)21-7-20-11/h2-4,8,10,15-16H,5-7H2,1H3,(H,17,18)
InChIKeyJUZQYKKZHPUBQY-UHFFFAOYSA-N
XLogP0.41
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
CID 167488929
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid (CID 82322629) is 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid is CC(O)CNC(CC(=O)O)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is JUZQYKKZHPUBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-8(16)6-15-10(5-13(17)18)14(19)9-2-3-11-12(4-9)21-7-20-11/h2-4,8,10,15-16H,5-7H2,1H3,(H,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid?
4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 295.29 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).