2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid

C16H23NO3 — CID 63271115

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc2c(c1)CC(C)(C)O2)C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(2)14(15(18)19)17-9-11-5-6-13-12(7-11)8-16(3,4)20-13/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyYMPKBIKWBXBLGK-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.60
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid

2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid (PubChem CID 63271115) 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-5-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
PubChem CID63271115
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc2c(c1)CC(C)(C)O2)C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(2)14(15(18)19)17-9-11-5-6-13-12(7-11)8-16(3,4)20-13/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyYMPKBIKWBXBLGK-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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-5-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid (CID 63271115) is 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1ccc2c(c1)CC(C)(C)O2)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is YMPKBIKWBXBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)14(15(18)19)17-9-11-5-6-13-12(7-11)8-16(3,4)20-13/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid?
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.60, 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-5-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 63271115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).