[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate

C29H34F6N2O6S2 — CID 57073454

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
SMILESC[C@@H](SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)OSCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H34F6N2O6S2/c1-16(44-14-17-12-19(28(30,31)32)8-10-21(17)36-24(39)41-26(2,3)4)23(38)43-45-15-18-13-20(29(33,34)35)9-11-22(18)37-25(40)42-27(5,6)7/h8-13,16H,14-15H2,1-7H3,(H,36,39)(H,37,40)/t16-/m1/s1
InChIKeyWFEHRJOSYABEAO-MRXNPFEDSA-N
MW684.72 g/mol
LogP9.43
Rot. Bonds9

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate (PubChem CID 57073454) has the molecular formula C29H34F6N2O6S2 and a molecular weight of 684.72 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
PubChem CID57073454
Molecular FormulaC29H34F6N2O6S2
Molecular Weight684.72 g/mol
Exact Mass684.18
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
SMILESC[C@@H](SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)OSCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H34F6N2O6S2/c1-16(44-14-17-12-19(28(30,31)32)8-10-21(17)36-24(39)41-26(2,3)4)23(38)43-45-15-18-13-20(29(33,34)35)9-11-22(18)37-25(40)42-27(5,6)7/h8-13,16H,14-15H2,1-7H3,(H,36,39)(H,37,40)/t16-/m1/s1
InChIKeyWFEHRJOSYABEAO-MRXNPFEDSA-N
XLogP9.43
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate (CID 57073454) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate is C[C@@H](SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)OSCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The InChIKey is WFEHRJOSYABEAO-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H34F6N2O6S2/c1-16(44-14-17-12-19(28(30,31)32)8-10-21(17)36-24(39)41-26(2,3)4)23(38)43-45-15-18-13-20(29(33,34)35)9-11-22(18)37-25(40)42-27(5,6)7/h8-13,16H,14-15H2,1-7H3,(H,36,39)(H,37,40)/t16-/m1/s1.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate has a molecular weight of 684.72 g/mol, XLogP of 9.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 57073454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).