4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid

C18H20N2O3 — CID 139018264

IUPAC4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C18H20N2O3/c1-12(2)16(11-18(22)23)20-17(21)10-9-14-8-7-13-5-3-4-6-15(13)19-14/h3-10,12,16H,11H2,1-2H3,(H,20,21)(H,22,23)/b10-9+
InChIKeyNHGJMQIEXOMCSQ-MDZDMXLPSA-N
MW312.37 g/mol
LogP2.86
Rot. Bonds6

About 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid

4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid (PubChem CID 139018264) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid
PubChem CID139018264
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C18H20N2O3/c1-12(2)16(11-18(22)23)20-17(21)10-9-14-8-7-13-5-3-4-6-15(13)19-14/h3-10,12,16H,11H2,1-2H3,(H,20,21)(H,22,23)/b10-9+
InChIKeyNHGJMQIEXOMCSQ-MDZDMXLPSA-N
XLogP2.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid with MolForge

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Related Compounds

(E)-N-butyl-3-quinolin-2-ylprop-2-enamide
CID 30282284
(E)-N-(2-methyl-1-phenylpropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 78813722
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
(E)-3,5-dihydroxy-7-quinolin-2-ylhept-6-enoic acid
CID 22926278
(E)-N-(3-aminopropyl)-3-quinolin-2-ylprop-2-enamide
CID 110486554
3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
CID 67291373
ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate
CID 5271081
(E)-N,N-diethyl-3-quinolin-2-ylprop-2-enamide
CID 110486560
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8851122
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848437
(E)-N-[(4-fluorophenyl)methyl]-3-quinolin-2-ylprop-2-enamide
CID 17391018
(E)-N-(3-ethylphenyl)-3-quinolin-2-ylprop-2-enamide
CID 25337159

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid (CID 139018264) is 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid is CC(C)C(CC(=O)O)NC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid?
The InChIKey is NHGJMQIEXOMCSQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12(2)16(11-18(22)23)20-17(21)10-9-14-8-7-13-5-3-4-6-15(13)19-14/h3-10,12,16H,11H2,1-2H3,(H,20,21)(H,22,23)/b10-9+.
What are the key properties of 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid?
4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 139018264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).