3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid

C15H19N3O7S — CID 122017208

IUPAC3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H19N3O7S/c19-14(20)3-4-16-15(21)17-10-8-18(9-10)26(22,23)11-1-2-12-13(7-11)25-6-5-24-12/h1-2,7,10H,3-6,8-9H2,(H,19,20)(H2,16,17,21)
InChIKeyVXXVFDUJMPVKCK-UHFFFAOYSA-N
MW385.40 g/mol
LogP-0.40
Rot. Bonds6

About 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid

3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid (PubChem CID 122017208) has the molecular formula C15H19N3O7S and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid
PubChem CID122017208
Molecular FormulaC15H19N3O7S
Molecular Weight385.40 g/mol
Exact Mass385.09
IUPAC Name3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H19N3O7S/c19-14(20)3-4-16-15(21)17-10-8-18(9-10)26(22,23)11-1-2-12-13(7-11)25-6-5-24-12/h1-2,7,10H,3-6,8-9H2,(H,19,20)(H2,16,17,21)
InChIKeyVXXVFDUJMPVKCK-UHFFFAOYSA-N
XLogP-0.40
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide
CID 146094613
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665392
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8747981
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 166273406
N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide
CID 30837376
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid (CID 122017208) is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid?
The InChIKey is VXXVFDUJMPVKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S/c19-14(20)3-4-16-15(21)17-10-8-18(9-10)26(22,23)11-1-2-12-13(7-11)25-6-5-24-12/h1-2,7,10H,3-6,8-9H2,(H,19,20)(H2,16,17,21).
What are the key properties of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid?
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid has a molecular weight of 385.40 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122017208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).