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

C15H19NO5S — CID 119351117

IUPAC3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO5S/c17-14(16-6-4-15(18)19)5-9-22-11-2-3-12-13(10-11)21-8-1-7-20-12/h2-3,10H,1,4-9H2,(H,16,17)(H,18,19)
InChIKeyDCFINNJIWQZASN-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.92
Rot. Bonds7

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

3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid (PubChem CID 119351117) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
PubChem CID119351117
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO5S/c17-14(16-6-4-15(18)19)5-9-22-11-2-3-12-13(10-11)21-8-1-7-20-12/h2-3,10H,1,4-9H2,(H,16,17)(H,18,19)
InChIKeyDCFINNJIWQZASN-UHFFFAOYSA-N
XLogP1.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512211
N-[2-(4-aminophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119548831
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 50953496
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 91769005
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063
N-(2-amino-1-cyclopropylethyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119615217
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119607212
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976544

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid (CID 119351117) is 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid?
The InChIKey is DCFINNJIWQZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c17-14(16-6-4-15(18)19)5-9-22-11-2-3-12-13(10-11)21-8-1-7-20-12/h2-3,10H,1,4-9H2,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid?
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid is sourced from PubChem (CID 119351117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).