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

C16H21NO4 — CID 65261387

IUPAC3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1)COC2)C(C)(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-15(2,14(19)20)16(3,4)17-13(18)10-5-6-11-8-21-9-12(11)7-10/h5-7H,8-9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyHQPLAHLBVXBSPL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.34
Rot. Bonds4

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

3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65261387) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65261387
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1)COC2)C(C)(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-15(2,14(19)20)16(3,4)17-13(18)10-5-6-11-8-21-9-12(11)7-10/h5-7H,8-9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyHQPLAHLBVXBSPL-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanobutan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 62401437
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate
CID 49192128
2,2,3-trimethyl-3-[(4-methylbenzoyl)amino]butanoic acid
CID 65261439
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpentanoate
CID 49159358
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 81362189
N-(2-amino-2-ethylbutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 81484647
1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452808
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
CID 63733070
2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 65261885
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263258

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid (CID 65261387) is 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)c1ccc2c(c1)COC2)C(C)(C)C(=O)O.
What is the InChIKey of 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is HQPLAHLBVXBSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,14(19)20)16(3,4)17-13(18)10-5-6-11-8-21-9-12(11)7-10/h5-7H,8-9H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid?
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.34, 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)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65261387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).