3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid

C12H13NO5 — CID 66166416

IUPAC3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13NO5/c14-9(12(16)17)6-13-11(15)8-1-2-10-7(5-8)3-4-18-10/h1-2,5,9,14H,3-4,6H2,(H,13,15)(H,16,17)
InChIKeyJKPBHVXPPNVMIU-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.20
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid

3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid (PubChem CID 66166416) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid
PubChem CID66166416
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13NO5/c14-9(12(16)17)6-13-11(15)8-1-2-10-7(5-8)3-4-18-10/h1-2,5,9,14H,3-4,6H2,(H,13,15)(H,16,17)
InChIKeyJKPBHVXPPNVMIU-UHFFFAOYSA-N
XLogP-0.20
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103879254
3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
CID 66165831
N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103512682
N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 111426308
N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114302534
N-(3-amino-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62667060
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
(2S)-3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-hydroxypropanoic acid
CID 107833491
N-(2-amino-3-ethylpentyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106286086
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113295192
N-(2-methylprop-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114618555
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]benzamide
CID 90580722

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid (CID 66166416) is 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid?
The InChIKey is JKPBHVXPPNVMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-9(12(16)17)6-13-11(15)8-1-2-10-7(5-8)3-4-18-10/h1-2,5,9,14H,3-4,6H2,(H,13,15)(H,16,17).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid?
3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid has a molecular weight of 251.24 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 66166416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).