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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Related Compounds

3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 81063161
2-benzo[e][1]benzofuran-2-yl-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 75388015
4-benzamido-3-methylbutanoic acid
CID 81064617
N-[(2R)-3-methylbutan-2-yl]benzo[e][1]benzofuran-2-carboxamide
CID 100565674
N-butan-2-ylbenzo[e][1]benzofuran-2-carboxamide
CID 2986419
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid
CID 120532801
2-benzo[e][1]benzofuran-2-yl-N-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]acetamide
CID 155944370
3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
(6R)-4-(2-benzo[e][1]benzofuran-2-ylacetyl)-6-methylmorpholine-2-carboxylic acid
CID 120536193
2-[4-(2-benzo[e][1]benzofuran-2-ylacetyl)morpholin-2-yl]acetic acid
CID 120527712

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).