diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate

C29H36F3NO6S — CID 58672854

IUPACdiethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate
SMILESCCOC(=O)C(CCCc1ccc(Sc2cc(C)cc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C29H36F3NO6S/c1-7-37-24(34)28(25(35)38-8-2,33-26(36)39-27(4,5)6)15-9-10-20-11-13-22(14-12-20)40-23-17-19(3)16-21(18-23)29(30,31)32/h11-14,16-18H,7-10,15H2,1-6H3,(H,33,36)
InChIKeyOMLUDDBQNQCTPX-UHFFFAOYSA-N
MW583.67 g/mol
LogP6.88
Rot. Bonds11

About diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate

diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate (PubChem CID 58672854) has the molecular formula C29H36F3NO6S and a molecular weight of 583.67 g/mol. Its IUPAC name is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate
PubChem CID58672854
Molecular FormulaC29H36F3NO6S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate
SMILESCCOC(=O)C(CCCc1ccc(Sc2cc(C)cc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C29H36F3NO6S/c1-7-37-24(34)28(25(35)38-8-2,33-26(36)39-27(4,5)6)15-9-10-20-11-13-22(14-12-20)40-23-17-19(3)16-21(18-23)29(30,31)32/h11-14,16-18H,7-10,15H2,1-6H3,(H,33,36)
InChIKeyOMLUDDBQNQCTPX-UHFFFAOYSA-N
XLogP6.88
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate?
The IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate (CID 58672854) is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate is CCOC(=O)C(CCCc1ccc(Sc2cc(C)cc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate?
The InChIKey is OMLUDDBQNQCTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO6S/c1-7-37-24(34)28(25(35)38-8-2,33-26(36)39-27(4,5)6)15-9-10-20-11-13-22(14-12-20)40-23-17-19(3)16-21(18-23)29(30,31)32/h11-14,16-18H,7-10,15H2,1-6H3,(H,33,36).
What are the key properties of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate?
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate has a molecular weight of 583.67 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate is sourced from PubChem (CID 58672854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).