2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid

C14H17NO5 — CID 75417912

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Cc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,13(17)18)15-12(16)8-9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPUMRRRFUABPHJQ-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.98
Rot. Bonds4

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 75417912) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID75417912
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Cc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,13(17)18)15-12(16)8-9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPUMRRRFUABPHJQ-UHFFFAOYSA-N
XLogP0.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261366
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide
CID 18109939
N-(2-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7688641
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199119
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
CID 171703682
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid (CID 75417912) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)Cc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is PUMRRRFUABPHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,13(17)18)15-12(16)8-9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid?
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 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)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 75417912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).