2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid

C16H19NO4 — CID 76930433

IUPAC2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H19NO4/c1-3-13(16(19)20)17(2)15(18)7-5-11-4-6-14-12(10-11)8-9-21-14/h4-7,10,13H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyKQBVUOYKZCYFJS-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.96
Rot. Bonds5

About 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid

2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid (PubChem CID 76930433) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
PubChem CID76930433
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H19NO4/c1-3-13(16(19)20)17(2)15(18)7-5-11-4-6-14-12(10-11)8-9-21-14/h4-7,10,13H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyKQBVUOYKZCYFJS-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930543
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 111695649
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673385
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899075
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 126786926
2-[3-(4-ethoxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930450
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid (CID 76930433) is 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)C=Cc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid?
The InChIKey is KQBVUOYKZCYFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-13(16(19)20)17(2)15(18)7-5-11-4-6-14-12(10-11)8-9-21-14/h4-7,10,13H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid?
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid is sourced from PubChem (CID 76930433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).