3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid

C12H13NO5 — CID 82320415

IUPAC3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
SMILESCC(=O)N(CCC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-8(14)13(5-4-12(15)16)9-2-3-10-11(6-9)18-7-17-10/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyDKRPPALKNGBAMP-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.24
Rot. Bonds4

About 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid

3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid (PubChem CID 82320415) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
PubChem CID82320415
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
SMILESCC(=O)N(CCC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-8(14)13(5-4-12(15)16)9-2-3-10-11(6-9)18-7-17-10/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyDKRPPALKNGBAMP-UHFFFAOYSA-N
XLogP1.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
CID 113132890
N-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113132829
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 113132906
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
CID 113132915
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 113132959
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113132842
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]pentanamide
CID 113062939
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide
CID 113132955
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
CID 113132944
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113132956
ethyl N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]carbamate
CID 113062992
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113133087

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid (CID 82320415) is 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid is CC(=O)N(CCC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid?
The InChIKey is DKRPPALKNGBAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(14)13(5-4-12(15)16)9-2-3-10-11(6-9)18-7-17-10/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid?
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid is sourced from PubChem (CID 82320415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).