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

C16H19NO4 — CID 129410093

IUPAC(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C)C(=O)/C=C\c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H19NO4/c1-11(16(19)20)10-17(2)15(18)6-4-12-3-5-14-13(9-12)7-8-21-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20)/b6-4-/t11-/m0/s1
InChIKeyZJLFBQFVGBTGSL-QZPNVGJNSA-N
MW289.33 g/mol
LogP1.81
Rot. Bonds5

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

(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 129410093) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
PubChem CID129410093
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C)C(=O)/C=C\c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H19NO4/c1-11(16(19)20)10-17(2)15(18)6-4-12-3-5-14-13(9-12)7-8-21-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20)/b6-4-/t11-/m0/s1
InChIKeyZJLFBQFVGBTGSL-QZPNVGJNSA-N
XLogP1.81
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 ≤ 51.81
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

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
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
CID 76930433
5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 126786926
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 55008527
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
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
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822740
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899075
3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 120524389
5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran
CID 130539002

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid (CID 129410093) is (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid is C[C@@H](CN(C)C(=O)/C=C\c1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is ZJLFBQFVGBTGSL-QZPNVGJNSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(16(19)20)10-17(2)15(18)6-4-12-3-5-14-13(9-12)7-8-21-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20)/b6-4-/t11-/m0/s1.
What are the key properties of (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 129410093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).