2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid

C15H19NO4 — CID 119199119

IUPAC2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Cc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-15(2,14(18)19)16-13(17)9-10-4-5-12-11(8-10)6-7-20-12/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHFFXRAZMHGYICA-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.53
Rot. Bonds5

About 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 119199119) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
PubChem CID119199119
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Cc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-15(2,14(18)19)16-13(17)9-10-4-5-12-11(8-10)6-7-20-12/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHFFXRAZMHGYICA-UHFFFAOYSA-N
XLogP1.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
CID 65055694
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200149
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 100694484
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]acetamide
CID 91637761
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
CID 75417912
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110792404
methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate
CID 94571944

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid (CID 119199119) is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)Cc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid?
The InChIKey is HFFXRAZMHGYICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-15(2,14(18)19)16-13(17)9-10-4-5-12-11(8-10)6-7-20-12/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid?
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).