3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid

C15H21NO4S — CID 115478907

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-6-16-15(2,14(17)18)10-21-11-4-5-12-13(9-11)20-8-7-19-12/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyLPFCQZUKTDEFFO-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.39
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid (PubChem CID 115478907) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
PubChem CID115478907
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-6-16-15(2,14(17)18)10-21-11-4-5-12-13(9-11)20-8-7-19-12/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyLPFCQZUKTDEFFO-UHFFFAOYSA-N
XLogP2.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
CID 115479504
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylbutan-2-amine
CID 115479059
4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid
CID 63465674
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid
CID 43619133
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 115479467
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,1-diphenylethyl)acetamide
CID 56522785
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 7976626
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid (CID 115478907) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(CSc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is LPFCQZUKTDEFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-6-16-15(2,14(17)18)10-21-11-4-5-12-13(9-11)20-8-7-19-12/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 115478907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).