bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate

C21H26F3NO5S — CID 142730062

IUPACbis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)[C@@H](Cc1cc(F)c(F)cc1F)N[S@](=O)C(C)(C)C
InChIInChI=1S/C21H26F3NO5S/c1-6-8-29-19(26)18(20(27)30-9-7-2)17(25-31(28)21(3,4)5)11-13-10-15(23)16(24)12-14(13)22/h6-7,10,12,17-18,25H,1-2,8-9,11H2,3-5H3/t17-,31-/m1/s1
InChIKeyLJLBRXSBXYWQKN-AUMHUTNHSA-N
MW461.50 g/mol
LogP3.14
Rot. Bonds11

About bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate

bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate (PubChem CID 142730062) has the molecular formula C21H26F3NO5S and a molecular weight of 461.50 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate
PubChem CID142730062
Molecular FormulaC21H26F3NO5S
Molecular Weight461.50 g/mol
Exact Mass461.15
IUPAC Namebis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)[C@@H](Cc1cc(F)c(F)cc1F)N[S@](=O)C(C)(C)C
InChIInChI=1S/C21H26F3NO5S/c1-6-8-29-19(26)18(20(27)30-9-7-2)17(25-31(28)21(3,4)5)11-13-10-15(23)16(24)12-14(13)22/h6-7,10,12,17-18,25H,1-2,8-9,11H2,3-5H3/t17-,31-/m1/s1
InChIKeyLJLBRXSBXYWQKN-AUMHUTNHSA-N
XLogP3.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate (CID 142730062) is bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate is C=CCOC(=O)C(C(=O)OCC=C)[C@@H](Cc1cc(F)c(F)cc1F)N[S@](=O)C(C)(C)C.
What is the InChIKey of bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate?
The InChIKey is LJLBRXSBXYWQKN-AUMHUTNHSA-N. The full InChI is InChI=1S/C21H26F3NO5S/c1-6-8-29-19(26)18(20(27)30-9-7-2)17(25-31(28)21(3,4)5)11-13-10-15(23)16(24)12-14(13)22/h6-7,10,12,17-18,25H,1-2,8-9,11H2,3-5H3/t17-,31-/m1/s1.
What are the key properties of bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate?
bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate has a molecular weight of 461.50 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate is sourced from PubChem (CID 142730062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).