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

C13H15NO4 — CID 63733095

IUPAC3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccc2c(c1)COC2)C(=O)O
InChIInChI=1S/C13H15NO4/c1-8(13(16)17)5-14-12(15)9-2-3-10-6-18-7-11(10)4-9/h2-4,8H,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQPVAXMGUJYHSAD-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.17
Rot. Bonds4

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

3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid (PubChem CID 63733095) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
PubChem CID63733095
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccc2c(c1)COC2)C(=O)O
InChIInChI=1S/C13H15NO4/c1-8(13(16)17)5-14-12(15)9-2-3-10-6-18-7-11(10)4-9/h2-4,8H,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQPVAXMGUJYHSAD-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
N-(3-amino-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732267
N-[2-(propan-2-ylamino)ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63743519
N-[(2S)-2-anilino-3-methylbutyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 95055102
methyl 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103958226
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
CID 63733070
(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid
CID 80750468
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate
CID 49192128
N-(2-amino-2-ethylbutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 81484647
N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63744532
N-(4-aminobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732460
N-(3-hydroxypentyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 113259378

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid (CID 63733095) is 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid is CC(CNC(=O)c1ccc2c(c1)COC2)C(=O)O.
What is the InChIKey of 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid?
The InChIKey is QPVAXMGUJYHSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(13(16)17)5-14-12(15)9-2-3-10-6-18-7-11(10)4-9/h2-4,8H,5-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid?
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 63733095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).