methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate

C10H16F3NO4S — CID 20788864

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H16F3NO4S/c1-9(2,3)18-8(16)14-6(7(15)17-4)5-19-10(11,12)13/h6H,5H2,1-4H3,(H,14,16)/t6-/m0/s1
InChIKeyYZLRBVJRSUMGOP-LURJTMIESA-N
MW303.30 g/mol
LogP2.31
Rot. Bonds4

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate (PubChem CID 20788864) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate
PubChem CID20788864
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H16F3NO4S/c1-9(2,3)18-8(16)14-6(7(15)17-4)5-19-10(11,12)13/h6H,5H2,1-4H3,(H,14,16)/t6-/m0/s1
InChIKeyYZLRBVJRSUMGOP-LURJTMIESA-N
XLogP2.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate (CID 20788864) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate is COC(=O)[C@H](CSC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate?
The InChIKey is YZLRBVJRSUMGOP-LURJTMIESA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-9(2,3)18-8(16)14-6(7(15)17-4)5-19-10(11,12)13/h6H,5H2,1-4H3,(H,14,16)/t6-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate has a molecular weight of 303.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 20788864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).