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

C16H21NO5 — CID 119955151

IUPAC2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C16H21NO5/c1-4-9(2)17(8-13(19)20)16(21)15-10(3)14-11(18)6-5-7-12(14)22-15/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyOBVJNFKBGBVCEB-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.43
Rot. Bonds5

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

2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid (PubChem CID 119955151) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
PubChem CID119955151
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C16H21NO5/c1-4-9(2)17(8-13(19)20)16(21)15-10(3)14-11(18)6-5-7-12(14)22-15/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyOBVJNFKBGBVCEB-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid (CID 119955151) is 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2.
What is the InChIKey of 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid?
The InChIKey is OBVJNFKBGBVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-9(2)17(8-13(19)20)16(21)15-10(3)14-11(18)6-5-7-12(14)22-15/h9H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid?
2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 119955151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).