[1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C22H26N2O5 — CID 146317602

IUPAC[1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)OC(C=O)c1ccc2nc(C)ccc2c1
InChIInChI=1S/C22H26N2O5/c1-6-7-18(24-21(27)29-22(3,4)5)20(26)28-19(13-25)16-10-11-17-15(12-16)9-8-14(2)23-17/h6,8-13,18-19H,1,7H2,2-5H3,(H,24,27)
InChIKeyKOMFRPHSBWXJPR-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.80
Rot. Bonds7

About [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

[1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 146317602) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Name[1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID146317602
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)OC(C=O)c1ccc2nc(C)ccc2c1
InChIInChI=1S/C22H26N2O5/c1-6-7-18(24-21(27)29-22(3,4)5)20(26)28-19(13-25)16-10-11-17-15(12-16)9-8-14(2)23-17/h6,8-13,18-19H,1,7H2,2-5H3,(H,24,27)
InChIKeyKOMFRPHSBWXJPR-UHFFFAOYSA-N
XLogP3.80
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate with MolForge

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Related Compounds

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate
CID 171544517
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 151938577
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate
CID 77475220
tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
CID 145213966
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 159446148
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 146317602) is [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=CCC(NC(=O)OC(C)(C)C)C(=O)OC(C=O)c1ccc2nc(C)ccc2c1.
What is the InChIKey of [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is KOMFRPHSBWXJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-6-7-18(24-21(27)29-22(3,4)5)20(26)28-19(13-25)16-10-11-17-15(12-16)9-8-14(2)23-17/h6,8-13,18-19H,1,7H2,2-5H3,(H,24,27).
What are the key properties of [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
[1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 398.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 146317602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).