(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid

C15H17NO5 — CID 107822740

IUPAC(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)N[C@H](CCO)C(=O)O
InChIInChI=1S/C15H17NO5/c17-7-5-12(15(19)20)16-14(18)4-2-10-1-3-13-11(9-10)6-8-21-13/h1-4,9,12,17H,5-8H2,(H,16,18)(H,19,20)/b4-2+/t12-/m1/s1
InChIKeyGMKCHEQZUMXJDS-FXMSTWTQSA-N
MW291.30 g/mol
LogP0.59
Rot. Bonds6

About (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid

(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822740) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
PubChem CID107822740
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)N[C@H](CCO)C(=O)O
InChIInChI=1S/C15H17NO5/c17-7-5-12(15(19)20)16-14(18)4-2-10-1-3-13-11(9-10)6-8-21-13/h1-4,9,12,17H,5-8H2,(H,16,18)(H,19,20)/b4-2+/t12-/m1/s1
InChIKeyGMKCHEQZUMXJDS-FXMSTWTQSA-N
XLogP0.59
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870213
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500712
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058343
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
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-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 24586730

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid (CID 107822740) is (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid is O=C(/C=C/c1ccc2c(c1)CCO2)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is GMKCHEQZUMXJDS-FXMSTWTQSA-N. The full InChI is InChI=1S/C15H17NO5/c17-7-5-12(15(19)20)16-14(18)4-2-10-1-3-13-11(9-10)6-8-21-13/h1-4,9,12,17H,5-8H2,(H,16,18)(H,19,20)/b4-2+/t12-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 291.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).