[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C19H26ClNO5 — CID 7804778

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCC[C@H](C)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C19H26ClNO5/c1-6-13(4)21-17(22)11-25-18(23)8-7-14-9-15(20)19(26-12(2)3)16(10-14)24-5/h7-10,12-13H,6,11H2,1-5H3,(H,21,22)/b8-7+/t13-/m0/s1
InChIKeyGWRUQMMHDKDEMF-GWJCSSMESA-N
MW383.87 g/mol
LogP3.61
Rot. Bonds9

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7804778) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID7804778
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCC[C@H](C)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C19H26ClNO5/c1-6-13(4)21-17(22)11-25-18(23)8-7-14-9-15(20)19(26-12(2)3)16(10-14)24-5/h7-10,12-13H,6,11H2,1-5H3,(H,21,22)/b8-7+/t13-/m0/s1
InChIKeyGWRUQMMHDKDEMF-GWJCSSMESA-N
XLogP3.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804773
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 8564719
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42982723
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804775
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804850
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42918400
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 3893921
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2567602
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55310127

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 7804778) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is CC[C@H](C)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is GWRUQMMHDKDEMF-GWJCSSMESA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-6-13(4)21-17(22)11-25-18(23)8-7-14-9-15(20)19(26-12(2)3)16(10-14)24-5/h7-10,12-13H,6,11H2,1-5H3,(H,21,22)/b8-7+/t13-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 383.87 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7804778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).