ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate

C28H42F3NO9S — CID 44608781

IUPACditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
SMILESCC(C)(C)OC(=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/c1-25(2,3)39-22(33)18(16-21(23(34)40-26(4,5)6)32-24(35)41-27(7,8)9)12-11-15-38-42(36,37)20-14-10-13-19(17-20)28(29,30)31/h10,13-14,17-18,21H,11-12,15-16H2,1-9H3,(H,32,35)
InChIKeyXJGWECQWRNLKNT-UHFFFAOYSA-N
MW625.70 g/mol
LogP5.77
Rot. Bonds11

About ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate

ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate (PubChem CID 44608781) has the molecular formula C28H42F3NO9S and a molecular weight of 625.70 g/mol. Its IUPAC name is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
PubChem CID44608781
Molecular FormulaC28H42F3NO9S
Molecular Weight625.70 g/mol
Exact Mass625.25
IUPAC Nameditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
SMILESCC(C)(C)OC(=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/c1-25(2,3)39-22(33)18(16-21(23(34)40-26(4,5)6)32-24(35)41-27(7,8)9)12-11-15-38-42(36,37)20-14-10-13-19(17-20)28(29,30)31/h10,13-14,17-18,21H,11-12,15-16H2,1-9H3,(H,32,35)
InChIKeyXJGWECQWRNLKNT-UHFFFAOYSA-N
XLogP5.77
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.77
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'}

Analyze ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate?
The IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate (CID 44608781) is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate?
The canonical SMILES for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate is CC(C)(C)OC(=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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate?
The InChIKey is XJGWECQWRNLKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3NO9S/c1-25(2,3)39-22(33)18(16-21(23(34)40-26(4,5)6)32-24(35)41-27(7,8)9)12-11-15-38-42(36,37)20-14-10-13-19(17-20)28(29,30)31/h10,13-14,17-18,21H,11-12,15-16H2,1-9H3,(H,32,35).
What are the key properties of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate?
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate has a molecular weight of 625.70 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate is sourced from PubChem (CID 44608781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).