[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C19H27NO6 — CID 8953986

IUPAC[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@H](C)C(=O)NCC(C)C
InChIInChI=1S/C19H27NO6/c1-12(2)11-20-19(22)13(3)26-18(21)8-7-14-9-16(24-5)17(25-6)10-15(14)23-4/h7-10,12-13H,11H2,1-6H3,(H,20,22)/b8-7+/t13-/m1/s1
InChIKeyXCKHFMCLJQMAQK-SBDDDAINSA-N
MW365.43 g/mol
LogP2.43
Rot. Bonds9

About [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 8953986) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID8953986
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@H](C)C(=O)NCC(C)C
InChIInChI=1S/C19H27NO6/c1-12(2)11-20-19(22)13(3)26-18(21)8-7-14-9-16(24-5)17(25-6)10-15(14)23-4/h7-10,12-13H,11H2,1-6H3,(H,20,22)/b8-7+/t13-/m1/s1
InChIKeyXCKHFMCLJQMAQK-SBDDDAINSA-N
XLogP2.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953984
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8576195
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 42983781
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 55448619
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 42970338
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953936
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604428
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8734143
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653794
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971447
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966020
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 55416791

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 8953986) is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@H](C)C(=O)NCC(C)C.
What is the InChIKey of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is XCKHFMCLJQMAQK-SBDDDAINSA-N. The full InChI is InChI=1S/C19H27NO6/c1-12(2)11-20-19(22)13(3)26-18(21)8-7-14-9-16(24-5)17(25-6)10-15(14)23-4/h7-10,12-13H,11H2,1-6H3,(H,20,22)/b8-7+/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 365.43 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8953986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).