2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid

C14H15N3O5S — CID 154742446

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H15N3O5S/c18-14(19)12(6-10-7-15-8-16-10)17-23(20,21)11-1-2-13-9(5-11)3-4-22-13/h1-2,5,7-8,12,17H,3-4,6H2,(H,15,16)(H,18,19)
InChIKeySOIYAJGIEOHRNU-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.32
Rot. Bonds6

About 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid

2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 154742446) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID154742446
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H15N3O5S/c18-14(19)12(6-10-7-15-8-16-10)17-23(20,21)11-1-2-13-9(5-11)3-4-22-13/h1-2,5,7-8,12,17H,3-4,6H2,(H,15,16)(H,18,19)
InChIKeySOIYAJGIEOHRNU-UHFFFAOYSA-N
XLogP0.32
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 16777074
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3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 54937478
(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid
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3-(1H-imidazol-5-yl)-2-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]propanoic acid
CID 138041210
2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 89326469
(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894416
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 106265324
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
CID 162305209
CID 162305209
N-(1-hydroxybutan-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 154742446) is 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SOIYAJGIEOHRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c18-14(19)12(6-10-7-15-8-16-10)17-23(20,21)11-1-2-13-9(5-11)3-4-22-13/h1-2,5,7-8,12,17H,3-4,6H2,(H,15,16)(H,18,19).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid?
2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 337.36 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 154742446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).