3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid

C16H19NO4 — CID 77058343

IUPAC3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H19NO4/c1-16(2,10-15(19)20)17-14(18)6-4-11-3-5-13-12(9-11)7-8-21-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBHUSVOQAXZLTPH-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.00
Rot. Bonds5

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

3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid (PubChem CID 77058343) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid
PubChem CID77058343
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C16H19NO4/c1-16(2,10-15(19)20)17-14(18)6-4-11-3-5-13-12(9-11)7-8-21-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBHUSVOQAXZLTPH-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500712
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870213
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690093
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822740
N-[2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 38206239
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid (CID 77058343) is 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)C=Cc1ccc2c(c1)CCO2.
What is the InChIKey of 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid?
The InChIKey is BHUSVOQAXZLTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,10-15(19)20)17-14(18)6-4-11-3-5-13-12(9-11)7-8-21-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid?
3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 77058343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).