2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid

C17H23NO4 — CID 119192055

IUPAC2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)C1Cc2cc(C)c(C)cc2O1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-5-6-17(4,16(20)21)18-15(19)14-9-12-7-10(2)11(3)8-13(12)22-14/h7-8,14H,5-6,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyYIGHXNWSJWFSQA-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.37
Rot. Bonds5

About 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid

2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 119192055) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
PubChem CID119192055
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)C1Cc2cc(C)c(C)cc2O1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-5-6-17(4,16(20)21)18-15(19)14-9-12-7-10(2)11(3)8-13(12)22-14/h7-8,14H,5-6,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyYIGHXNWSJWFSQA-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid (CID 119192055) is 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)C1Cc2cc(C)c(C)cc2O1)C(=O)O.
What is the InChIKey of 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is YIGHXNWSJWFSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-6-17(4,16(20)21)18-15(19)14-9-12-7-10(2)11(3)8-13(12)22-14/h7-8,14H,5-6,9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid?
2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 119192055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).