3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid

C16H22N2O7S — CID 119362739

IUPAC3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C16H22N2O7S/c1-11(16(21)18(2)7-6-15(19)20)17-26(22,23)12-4-5-13-14(10-12)25-9-3-8-24-13/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,19,20)
InChIKeyLEDUWZUAMSJXAV-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.45
Rot. Bonds7

About 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid

3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid (PubChem CID 119362739) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
PubChem CID119362739
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C16H22N2O7S/c1-11(16(21)18(2)7-6-15(19)20)17-26(22,23)12-4-5-13-14(10-12)25-9-3-8-24-13/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,19,20)
InChIKeyLEDUWZUAMSJXAV-UHFFFAOYSA-N
XLogP0.45
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
N-[(2R)-4-(dimethylamino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 95637328
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2R)-2-(ethylamino)propyl]propanamide;hydrochloride
CID 120655290
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide
CID 55942772
(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365853

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid (CID 119362739) is 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid is CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid?
The InChIKey is LEDUWZUAMSJXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-11(16(21)18(2)7-6-15(19)20)17-26(22,23)12-4-5-13-14(10-12)25-9-3-8-24-13/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid?
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid has a molecular weight of 386.43 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119362739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).