methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate

C18H22F3NO4 — CID 91730330

IUPACmethyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(C)C
InChIInChI=1S/C18H22F3NO4/c1-12(2)14(10-11-15(23)25-3)22-16(24)17(26-4,18(19,20)21)13-8-6-5-7-9-13/h5-12,14H,1-4H3,(H,22,24)/b11-10+/t14-,17+/m1/s1
InChIKeyOGKMBXAZEKNRLS-KETGZPNNSA-N
MW373.37 g/mol
LogP2.96
Rot. Bonds7

About methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate

methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate (PubChem CID 91730330) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate
PubChem CID91730330
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Namemethyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(C)C
InChIInChI=1S/C18H22F3NO4/c1-12(2)14(10-11-15(23)25-3)22-16(24)17(26-4,18(19,20)21)13-8-6-5-7-9-13/h5-12,14H,1-4H3,(H,22,24)/b11-10+/t14-,17+/m1/s1
InChIKeyOGKMBXAZEKNRLS-KETGZPNNSA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate with MolForge

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Related Compounds

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CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
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(S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acrylic acid ethyl ester
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CID 651616
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-fluorobenzoate
CID 2355406
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 24820016
N-(2-ethylhexyl)-1-oxo-1H-isochromene-3-carboxamide
CID 5058973
[2-(Cyclopentylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2099367
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate
CID 2365769

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate?
The IUPAC name of methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate (CID 91730330) is methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate.
What is the SMILES notation for methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate?
The canonical SMILES for methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate is COC(=O)/C=C/[C@@H](NC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(C)C.
What is the InChIKey of methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate?
The InChIKey is OGKMBXAZEKNRLS-KETGZPNNSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-12(2)14(10-11-15(23)25-3)22-16(24)17(26-4,18(19,20)21)13-8-6-5-7-9-13/h5-12,14H,1-4H3,(H,22,24)/b11-10+/t14-,17+/m1/s1.
What are the key properties of methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate?
methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate has a molecular weight of 373.37 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-5-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hex-2-enoate is sourced from PubChem (CID 91730330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).