(E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid

C17H20N2O4 — CID 120694245

IUPAC(E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CN1C(=O)CCc2ccccc21)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-2-3-7-13(17(22)23)18-15(20)11-19-14-8-5-4-6-12(14)9-10-16(19)21/h2-6,8,13H,7,9-11H2,1H3,(H,18,20)(H,22,23)/b3-2+
InChIKeyBEBHQEYREVQNGF-NSCUHMNNSA-N
MW316.36 g/mol
LogP1.50
Rot. Bonds6

About (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid (PubChem CID 120694245) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid
PubChem CID120694245
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CN1C(=O)CCc2ccccc21)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-2-3-7-13(17(22)23)18-15(20)11-19-14-8-5-4-6-12(14)9-10-16(19)21/h2-6,8,13H,7,9-11H2,1H3,(H,18,20)(H,22,23)/b3-2+
InChIKeyBEBHQEYREVQNGF-NSCUHMNNSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid with MolForge

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Related Compounds

3-methyl-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119212127
2-acetamido-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
CID 64583291
2-methyl-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]propanoic acid
CID 119187860
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(1-phenylethyl)acetamide
CID 50758002
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92742582
5-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119235203
N-(3-methylsulfanylphenyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548644
(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid
CID 119194377
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid
CID 120693470
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
CID 120692428

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid (CID 120694245) is (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)CN1C(=O)CCc2ccccc21)C(=O)O.
What is the InChIKey of (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid?
The InChIKey is BEBHQEYREVQNGF-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-3-7-13(17(22)23)18-15(20)11-19-14-8-5-4-6-12(14)9-10-16(19)21/h2-6,8,13H,7,9-11H2,1H3,(H,18,20)(H,22,23)/b3-2+.
What are the key properties of (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120694245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).