3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid

C12H11NO5 — CID 66165805

IUPAC3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1coc2ccccc12
InChIInChI=1S/C12H11NO5/c14-9(12(16)17)5-13-11(15)8-6-18-10-4-2-1-3-7(8)10/h1-4,6,9,14H,5H2,(H,13,15)(H,16,17)
InChIKeyXBIDYACBBOHVTF-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.61
Rot. Bonds4

About 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid

3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid (PubChem CID 66165805) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid
PubChem CID66165805
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1coc2ccccc12
InChIInChI=1S/C12H11NO5/c14-9(12(16)17)5-13-11(15)8-6-18-10-4-2-1-3-7(8)10/h1-4,6,9,14H,5H2,(H,13,15)(H,16,17)
InChIKeyXBIDYACBBOHVTF-UHFFFAOYSA-N
XLogP0.61
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzofuran-3-carboxamide
CID 103726467
N-[(2S)-2-methyl-3-(methylamino)propyl]-1-benzofuran-3-carboxamide
CID 99646947
5-(1-benzofuran-3-carbonylamino)-4-methylpentanoic acid
CID 82683747
4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid
CID 80538669
2-hydroxy-3-(naphthalene-1-carbonylamino)propanoic acid
CID 66165230
N-(2-chloropentyl)-1-benzofuran-3-carboxamide
CID 113496475
N-phenacyl-1-benzofuran-3-carboxamide
CID 64991447
N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-1-benzofuran-3-carboxamide
CID 97245650
2-[(2-carboxy-2-hydroxyethyl)carbamoyl]benzoic acid
CID 151828721
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-4-oxochromene-3-carboxamide
CID 9117714
N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 107233737
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-benzofuran-3-carboxamide
CID 115456089

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid (CID 66165805) is 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1coc2ccccc12.
What is the InChIKey of 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid?
The InChIKey is XBIDYACBBOHVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-9(12(16)17)5-13-11(15)8-6-18-10-4-2-1-3-7(8)10/h1-4,6,9,14H,5H2,(H,13,15)(H,16,17).
What are the key properties of 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid?
3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 66165805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).