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

C13H21F3N2O5S — CID 175436222

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(F)(F)F)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3N2O5S/c1-7(17-11(21)23-12(2,3)4)9(19)18-8(10(20)22-5)6-24-13(14,15)16/h7-8H,6H2,1-5H3,(H,17,21)(H,18,19)
InChIKeyTVVAPRDLFBJFOG-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.81
Rot. Bonds6

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

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate (PubChem CID 175436222) has the molecular formula C13H21F3N2O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate
PubChem CID175436222
Molecular FormulaC13H21F3N2O5S
Molecular Weight374.38 g/mol
Exact Mass374.11
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(F)(F)F)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3N2O5S/c1-7(17-11(21)23-12(2,3)4)9(19)18-8(10(20)22-5)6-24-13(14,15)16/h7-8H,6H2,1-5H3,(H,17,21)(H,18,19)
InChIKeyTVVAPRDLFBJFOG-UHFFFAOYSA-N
XLogP1.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate (CID 175436222) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate is COC(=O)C(CSC(F)(F)F)NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate?
The InChIKey is TVVAPRDLFBJFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O5S/c1-7(17-11(21)23-12(2,3)4)9(19)18-8(10(20)22-5)6-24-13(14,15)16/h7-8H,6H2,1-5H3,(H,17,21)(H,18,19).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate has a molecular weight of 374.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 175436222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).