2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid

C28H42F3NO9S — CID 87241520

IUPAC2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
SMILESCCCCOC(=O)NC(C(=O)O)(C(C(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H42F3NO9S/c1-8-9-15-40-24(37)32-27(23(35)36,26(5,6)7)21(25(2,3)4)20(22(33)34)14-11-16-41-42(38,39)19-13-10-12-18(17-19)28(29,30)31/h10,12-13,17,20-21H,8-9,11,14-16H2,1-7H3,(H,32,37)(H,33,34)(H,35,36)
InChIKeyCZYAUYRWQUOMJW-UHFFFAOYSA-N
MW625.70 g/mol
LogP5.95
Rot. Bonds14

About 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid

2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid (PubChem CID 87241520) has the molecular formula C28H42F3NO9S and a molecular weight of 625.70 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
PubChem CID87241520
Molecular FormulaC28H42F3NO9S
Molecular Weight625.70 g/mol
Exact Mass625.25
IUPAC Name2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
SMILESCCCCOC(=O)NC(C(=O)O)(C(C(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H42F3NO9S/c1-8-9-15-40-24(37)32-27(23(35)36,26(5,6)7)21(25(2,3)4)20(22(33)34)14-11-16-41-42(38,39)19-13-10-12-18(17-19)28(29,30)31/h10,12-13,17,20-21H,8-9,11,14-16H2,1-7H3,(H,32,37)(H,33,34)(H,35,36)
InChIKeyCZYAUYRWQUOMJW-UHFFFAOYSA-N
XLogP5.95
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?
The IUPAC name of 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid (CID 87241520) is 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid is CCCCOC(=O)NC(C(=O)O)(C(C(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?
The InChIKey is CZYAUYRWQUOMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3NO9S/c1-8-9-15-40-24(37)32-27(23(35)36,26(5,6)7)21(25(2,3)4)20(22(33)34)14-11-16-41-42(38,39)19-13-10-12-18(17-19)28(29,30)31/h10,12-13,17,20-21H,8-9,11,14-16H2,1-7H3,(H,32,37)(H,33,34)(H,35,36).
What are the key properties of 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?
2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid has a molecular weight of 625.70 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid is sourced from PubChem (CID 87241520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).