2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid

C16H21NO5 — CID 119358485

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO5/c1-10(14(18)19)17(4)15(20)16(2,3)11-5-6-12-13(9-11)22-8-7-21-12/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)
InChIKeyHWTXABKOMHABJY-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.67
Rot. Bonds4

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid (PubChem CID 119358485) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid
PubChem CID119358485
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO5/c1-10(14(18)19)17(4)15(20)16(2,3)11-5-6-12-13(9-11)22-8-7-21-12/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)
InChIKeyHWTXABKOMHABJY-UHFFFAOYSA-N
XLogP1.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-propan-2-ylpropanamide
CID 113197932
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2-dimethylpropanamide
CID 113197935
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methoxy-3-pyridinyl)-N,2-dimethylpropanamide
CID 51099930
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-phenylpropanamide
CID 52794866
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63689259
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 95491466
2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 61024544
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)-2-methylpropanamide
CID 113197945
N-cyclooctyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52794924
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(ethylamino)ethyl]-2-methylpropanamide
CID 119504951

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid (CID 119358485) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C(C)(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid?
The InChIKey is HWTXABKOMHABJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(14(18)19)17(4)15(20)16(2,3)11-5-6-12-13(9-11)22-8-7-21-12/h5-6,9-10H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid?
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119358485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).