[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate

C17H25NO6 — CID 18074008

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H25NO6/c1-6-7-11(2)18-15(19)10-24-17(20)12-8-13(21-3)16(23-5)14(9-12)22-4/h8-9,11H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyLFCUSXHQMLBDJI-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.17
Rot. Bonds9

About [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate

[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 18074008) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
PubChem CID18074008
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H25NO6/c1-6-7-11(2)18-15(19)10-24-17(20)12-8-13(21-3)16(23-5)14(9-12)22-4/h8-9,11H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyLFCUSXHQMLBDJI-UHFFFAOYSA-N
XLogP2.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201468
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
CID 7647895
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 95181099
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899329
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899328

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate (CID 18074008) is [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate is CCCC(C)NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is LFCUSXHQMLBDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-6-7-11(2)18-15(19)10-24-17(20)12-8-13(21-3)16(23-5)14(9-12)22-4/h8-9,11H,6-7,10H2,1-5H3,(H,18,19).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 339.39 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 18074008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).