ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane

C19H33F3N2O4 — CID 162121459

IUPACethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
SMILESCC(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4.C4H10/c1-6-24-13(22)10(4)7-11(9(2)3)20(5)12(21)8-19-14(23)15(16,17)18;1-4(2)3/h7,9,11H,6,8H2,1-5H3,(H,19,23);4H,1-3H3/b10-7+;/t11-;/m1./s1
InChIKeyZHLSAZUCJZLFBM-ZUAIYWHMSA-N
MW410.48 g/mol
LogP3.32
Rot. Bonds7

About ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane

ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane (PubChem CID 162121459) has the molecular formula C19H33F3N2O4 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane.

Molecular Properties

Compound Nameethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
PubChem CID162121459
Molecular FormulaC19H33F3N2O4
Molecular Weight410.48 g/mol
Exact Mass410.24
IUPAC Nameethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
SMILESCC(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4.C4H10/c1-6-24-13(22)10(4)7-11(9(2)3)20(5)12(21)8-19-14(23)15(16,17)18;1-4(2)3/h7,9,11H,6,8H2,1-5H3,(H,19,23);4H,1-3H3/b10-7+;/t11-;/m1./s1
InChIKeyZHLSAZUCJZLFBM-ZUAIYWHMSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386598
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386760
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649885
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58822375
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 71211024
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 89273130
ethyl (4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90718903
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91559449
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123417585
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 145860704
ethyl (E)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21032053

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane?
The IUPAC name of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane (CID 162121459) is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane.
What is the SMILES notation for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane?
The canonical SMILES for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane is CC(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane?
The InChIKey is ZHLSAZUCJZLFBM-ZUAIYWHMSA-N. The full InChI is InChI=1S/C15H23F3N2O4.C4H10/c1-6-24-13(22)10(4)7-11(9(2)3)20(5)12(21)8-19-14(23)15(16,17)18;1-4(2)3/h7,9,11H,6,8H2,1-5H3,(H,19,23);4H,1-3H3/b10-7+;/t11-;/m1./s1.
What are the key properties of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane?
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane has a molecular weight of 410.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane is sourced from PubChem (CID 162121459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).