3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid

C15H19NO5 — CID 82320810

IUPAC3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
SMILESCCCC(=O)N(CC(C)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-3-4-14(17)16(8-10(2)15(18)19)11-5-6-12-13(7-11)21-9-20-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyOYXDVRYIANRYTJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.27
Rot. Bonds6

About 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid

3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid (PubChem CID 82320810) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
PubChem CID82320810
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
SMILESCCCC(=O)N(CC(C)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-3-4-14(17)16(8-10(2)15(18)19)11-5-6-12-13(7-11)21-9-20-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyOYXDVRYIANRYTJ-UHFFFAOYSA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
CID 82319649
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid
CID 115181007
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164184
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
CID 82320709
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid (CID 82320810) is 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid is CCCC(=O)N(CC(C)C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid?
The InChIKey is OYXDVRYIANRYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-4-14(17)16(8-10(2)15(18)19)11-5-6-12-13(7-11)21-9-20-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid?
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82320810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).