2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid

C16H23NO3 — CID 106701074

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC1c2ccccc2OC1(C)C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(2)9-12(15(18)19)17-14-11-7-5-6-8-13(11)20-16(14,3)4/h5-8,10,12,14,17H,9H2,1-4H3,(H,18,19)
InChIKeyPEMLNLLKOISTQQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.99
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid

2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid (PubChem CID 106701074) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid
PubChem CID106701074
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC1c2ccccc2OC1(C)C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(2)9-12(15(18)19)17-14-11-7-5-6-8-13(11)20-16(14,3)4/h5-8,10,12,14,17H,9H2,1-4H3,(H,18,19)
InChIKeyPEMLNLLKOISTQQ-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid (CID 106701074) is 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid is CC(C)CC(NC1c2ccccc2OC1(C)C)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid?
The InChIKey is PEMLNLLKOISTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)9-12(15(18)19)17-14-11-7-5-6-8-13(11)20-16(14,3)4/h5-8,10,12,14,17H,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid?
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 106701074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).