bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate

C22H27F3N2O6 — CID 10299012

IUPACbis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate
SMILESC=CCOC(=O)CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)F)C(=O)OCC=C
InChIInChI=1S/C22H27F3N2O6/c1-3-11-32-19(29)10-9-17(21(31)33-12-4-2)27-20(30)18(26-14-22(23,24)25)13-15-5-7-16(28)8-6-15/h3-8,17-18,26,28H,1-2,9-14H2,(H,27,30)/t17?,18-/m0/s1
InChIKeyIWJWPAZDLLOAIO-ZVAWYAOSSA-N
MW472.46 g/mol
LogP2.18
Rot. Bonds14

About bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate

bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate (PubChem CID 10299012) has the molecular formula C22H27F3N2O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate
PubChem CID10299012
Molecular FormulaC22H27F3N2O6
Molecular Weight472.46 g/mol
Exact Mass472.18
IUPAC Namebis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate
SMILESC=CCOC(=O)CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)F)C(=O)OCC=C
InChIInChI=1S/C22H27F3N2O6/c1-3-11-32-19(29)10-9-17(21(31)33-12-4-2)27-20(30)18(26-14-22(23,24)25)13-15-5-7-16(28)8-6-15/h3-8,17-18,26,28H,1-2,9-14H2,(H,27,30)/t17?,18-/m0/s1
InChIKeyIWJWPAZDLLOAIO-ZVAWYAOSSA-N
XLogP2.18
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
prop-2-enyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10496804
carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 137423914
bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate
CID 10785678
tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium
CID 163789922
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 118356487
prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate
CID 11223170
methyl 2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoate
CID 10544531
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 138991803
5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate
CID 10530540
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate
CID 68614886

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate (CID 10299012) is bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate is C=CCOC(=O)CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)F)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate?
The InChIKey is IWJWPAZDLLOAIO-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H27F3N2O6/c1-3-11-32-19(29)10-9-17(21(31)33-12-4-2)27-20(30)18(26-14-22(23,24)25)13-15-5-7-16(28)8-6-15/h3-8,17-18,26,28H,1-2,9-14H2,(H,27,30)/t17?,18-/m0/s1.
What are the key properties of bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate?
bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate has a molecular weight of 472.46 g/mol, XLogP of 2.18, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate is sourced from PubChem (CID 10299012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).