2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid

C16H21NO5 — CID 119193438

IUPAC2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC(C)C)oc2c1C(=O)CCC2
InChIInChI=1S/C16H21NO5/c1-9(2)7-17(8-13(19)20)16(21)15-10(3)14-11(18)5-4-6-12(14)22-15/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyOUTXFPQCZKIIMG-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.29
Rot. Bonds5

About 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid

2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 119193438) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid
PubChem CID119193438
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC(C)C)oc2c1C(=O)CCC2
InChIInChI=1S/C16H21NO5/c1-9(2)7-17(8-13(19)20)16(21)15-10(3)14-11(18)5-4-6-12(14)22-15/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyOUTXFPQCZKIIMG-UHFFFAOYSA-N
XLogP2.29
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid (CID 119193438) is 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid is Cc1c(C(=O)N(CC(=O)O)CC(C)C)oc2c1C(=O)CCC2.
What is the InChIKey of 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is OUTXFPQCZKIIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-9(2)7-17(8-13(19)20)16(21)15-10(3)14-11(18)5-4-6-12(14)22-15/h9H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid?
2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119193438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).