4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid

C19H19NO4 — CID 120537096

IUPAC4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Cc1cc2c(ccc3ccccc32)o1)CC(=O)O
InChIInChI=1S/C19H19NO4/c1-12(8-19(22)23)11-20-18(21)10-14-9-16-15-5-3-2-4-13(15)6-7-17(16)24-14/h2-7,9,12H,8,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyXHDOPBQLHKHLCN-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.36
Rot. Bonds6

About 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid

4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid (PubChem CID 120537096) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid
PubChem CID120537096
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Cc1cc2c(ccc3ccccc32)o1)CC(=O)O
InChIInChI=1S/C19H19NO4/c1-12(8-19(22)23)11-20-18(21)10-14-9-16-15-5-3-2-4-13(15)6-7-17(16)24-14/h2-7,9,12H,8,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyXHDOPBQLHKHLCN-UHFFFAOYSA-N
XLogP3.36
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid (CID 120537096) is 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid is CC(CNC(=O)Cc1cc2c(ccc3ccccc32)o1)CC(=O)O.
What is the InChIKey of 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is XHDOPBQLHKHLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(8-19(22)23)11-20-18(21)10-14-9-16-15-5-3-2-4-13(15)6-7-17(16)24-14/h2-7,9,12H,8,10-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid?
4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 120537096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).