1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

C23H30F3NO5 — CID 25179592

IUPAC1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCCC[C@@H](CC(=O)OC/C=C/c1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30F3NO5/c1-5-10-17(15-18(28)31-14-9-13-16-11-7-6-8-12-16)19(20(29)32-22(2,3)4)27-21(30)23(24,25)26/h6-9,11-13,17,19H,5,10,14-15H2,1-4H3,(H,27,30)/b13-9+/t17-,19-/m0/s1
InChIKeyMSIFRXABQSHIDB-GJCGCQLZSA-N
MW457.49 g/mol
LogP4.44
Rot. Bonds10

About 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 25179592) has the molecular formula C23H30F3NO5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID25179592
Molecular FormulaC23H30F3NO5
Molecular Weight457.49 g/mol
Exact Mass457.21
IUPAC Name1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCCC[C@@H](CC(=O)OC/C=C/c1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30F3NO5/c1-5-10-17(15-18(28)31-14-9-13-16-11-7-6-8-12-16)19(20(29)32-22(2,3)4)27-21(30)23(24,25)26/h6-9,11-13,17,19H,5,10,14-15H2,1-4H3,(H,27,30)/b13-9+/t17-,19-/m0/s1
InChIKeyMSIFRXABQSHIDB-GJCGCQLZSA-N
XLogP4.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 25179596
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732417
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861
1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate
CID 86607496
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 146673683
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 25179592) is 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is CCC[C@@H](CC(=O)OC/C=C/c1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is MSIFRXABQSHIDB-GJCGCQLZSA-N. The full InChI is InChI=1S/C23H30F3NO5/c1-5-10-17(15-18(28)31-14-9-13-16-11-7-6-8-12-16)19(20(29)32-22(2,3)4)27-21(30)23(24,25)26/h6-9,11-13,17,19H,5,10,14-15H2,1-4H3,(H,27,30)/b13-9+/t17-,19-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 457.49 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 25179592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).