4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid

C17H23NO7S — CID 119203766

IUPAC4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO7S/c1-17(2,7-5-16(20)21)18-15(19)6-10-26(22,23)12-3-4-13-14(11-12)25-9-8-24-13/h3-4,11H,5-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLLZCZCJXBKQEJQ-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.38
Rot. Bonds8

About 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid

4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid (PubChem CID 119203766) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
PubChem CID119203766
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO7S/c1-17(2,7-5-16(20)21)18-15(19)6-10-26(22,23)12-3-4-13-14(11-12)25-9-8-24-13/h3-4,11H,5-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLLZCZCJXBKQEJQ-UHFFFAOYSA-N
XLogP1.38
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119608104
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-phenylpropanamide
CID 43000811
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 35327498
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 98684025
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 98684027

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid (CID 119203766) is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is LLZCZCJXBKQEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-17(2,7-5-16(20)21)18-15(19)6-10-26(22,23)12-3-4-13-14(11-12)25-9-8-24-13/h3-4,11H,5-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid?
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 385.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119203766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).