ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate

C28H42F3NO9S — CID 87241519

IUPACditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
SMILESCCCCOC(=O)NC(CC(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H42F3NO9S/c1-8-9-15-38-25(35)32-22(24(34)41-27(5,6)7)17-19(23(33)40-26(2,3)4)12-11-16-39-42(36,37)21-14-10-13-20(18-21)28(29,30)31/h10,13-14,18-19,22H,8-9,11-12,15-17H2,1-7H3,(H,32,35)
InChIKeyRVWHQYOPLHDIAA-UHFFFAOYSA-N
MW625.70 g/mol
LogP5.78
Rot. Bonds14

About ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate

ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate (PubChem CID 87241519) has the molecular formula C28H42F3NO9S and a molecular weight of 625.70 g/mol. Its IUPAC name is ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
PubChem CID87241519
Molecular FormulaC28H42F3NO9S
Molecular Weight625.70 g/mol
Exact Mass625.25
IUPAC Nameditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
SMILESCCCCOC(=O)NC(CC(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H42F3NO9S/c1-8-9-15-38-25(35)32-22(24(34)41-27(5,6)7)17-19(23(33)40-26(2,3)4)12-11-16-39-42(36,37)21-14-10-13-20(18-21)28(29,30)31/h10,13-14,18-19,22H,8-9,11-12,15-17H2,1-7H3,(H,32,35)
InChIKeyRVWHQYOPLHDIAA-UHFFFAOYSA-N
XLogP5.78
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate?
The IUPAC name of ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate (CID 87241519) is ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate.
What is the SMILES notation for ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate?
The canonical SMILES for ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate is CCCCOC(=O)NC(CC(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate?
The InChIKey is RVWHQYOPLHDIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3NO9S/c1-8-9-15-38-25(35)32-22(24(34)41-27(5,6)7)17-19(23(33)40-26(2,3)4)12-11-16-39-42(36,37)21-14-10-13-20(18-21)28(29,30)31/h10,13-14,18-19,22H,8-9,11-12,15-17H2,1-7H3,(H,32,35).
What are the key properties of ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate?
ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate has a molecular weight of 625.70 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate is sourced from PubChem (CID 87241519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).