3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid

C15H21NO4S — CID 115480122

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
SMILESCCCNC(CSc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-2-6-16-12(15(17)18)10-21-11-4-5-13-14(9-11)20-8-3-7-19-13/h4-5,9,12,16H,2-3,6-8,10H2,1H3,(H,17,18)
InChIKeyNFSGVMOVSCYQLX-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.39
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid (PubChem CID 115480122) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
PubChem CID115480122
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
SMILESCCCNC(CSc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-2-6-16-12(15(17)18)10-21-11-4-5-13-14(9-11)20-8-3-7-19-13/h4-5,9,12,16H,2-3,6-8,10H2,1H3,(H,17,18)
InChIKeyNFSGVMOVSCYQLX-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

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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethyl-3-methylpentan-2-amine
CID 115480435
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
CID 115478907
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid (CID 115480122) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid is CCCNC(CSc1ccc2c(c1)OCCCO2)C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid?
The InChIKey is NFSGVMOVSCYQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-6-16-12(15(17)18)10-21-11-4-5-13-14(9-11)20-8-3-7-19-13/h4-5,9,12,16H,2-3,6-8,10H2,1H3,(H,17,18).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 115480122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).