3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid

C20H21NO6 — CID 3241411

IUPAC3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyJGVXLMNKLLXCII-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.15
Rot. Bonds8

About 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid

3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid (PubChem CID 3241411) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid
PubChem CID3241411
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyJGVXLMNKLLXCII-UHFFFAOYSA-N
XLogP3.15
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid (CID 3241411) is 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is JGVXLMNKLLXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid?
3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxole-5-carbonylamino)-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 3241411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).