2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid

C13H13NO7 — CID 78910227

IUPAC2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C13H13NO7/c15-11(16)6-8(13(18)19)14-12(17)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5,8H,3-4,6H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyAGIVYKYQQFLPFI-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.12
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid (PubChem CID 78910227) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
PubChem CID78910227
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C13H13NO7/c15-11(16)6-8(13(18)19)14-12(17)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5,8H,3-4,6H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyAGIVYKYQQFLPFI-UHFFFAOYSA-N
XLogP0.12
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid
CID 10580401
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid (CID 78910227) is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid is O=C(O)CC(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid?
The InChIKey is AGIVYKYQQFLPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7/c15-11(16)6-8(13(18)19)14-12(17)7-1-2-9-10(5-7)21-4-3-20-9/h1-2,5,8H,3-4,6H2,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid?
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid has a molecular weight of 295.25 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid is sourced from PubChem (CID 78910227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).