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

C15H19NO5 — CID 43619133

IUPAC2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H19NO5/c1-3-6-15(2,14(18)19)16-13(17)10-4-5-11-12(9-10)21-8-7-20-11/h4-5,9H,3,6-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAPQUUPDNZJORGD-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.83
Rot. Bonds5

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

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid (PubChem CID 43619133) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid
PubChem CID43619133
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H19NO5/c1-3-6-15(2,14(18)19)16-13(17)10-4-5-11-12(9-10)21-8-7-20-11/h4-5,9H,3,6-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAPQUUPDNZJORGD-UHFFFAOYSA-N
XLogP1.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluoro-3-methylbenzoyl)amino]-2-methylpentanoic acid
CID 55163046
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid
CID 107702413
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
N-(2,2-diphenylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46637989
N-(1-amino-2,4-dimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 119597417
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
N-(5-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103899434

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid (CID 43619133) is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid is CCCC(C)(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid?
The InChIKey is APQUUPDNZJORGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-6-15(2,14(18)19)16-13(17)10-4-5-11-12(9-10)21-8-7-20-11/h4-5,9H,3,6-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid?
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 43619133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).