methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

C12H19F3N2O5 — CID 86727221

IUPACmethyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3N2O5/c1-11(2,3)22-10(20)17-7(5-12(13,14)15)9(19)16-6-8(18)21-4/h7H,5-6H2,1-4H3,(H,16,19)(H,17,20)
InChIKeyNLXDHWUBWSENHZ-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.12
Rot. Bonds5

About methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (PubChem CID 86727221) has the molecular formula C12H19F3N2O5 and a molecular weight of 328.29 g/mol. Its IUPAC name is methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
PubChem CID86727221
Molecular FormulaC12H19F3N2O5
Molecular Weight328.29 g/mol
Exact Mass328.12
IUPAC Namemethyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3N2O5/c1-11(2,3)22-10(20)17-7(5-12(13,14)15)9(19)16-6-8(18)21-4/h7H,5-6H2,1-4H3,(H,16,19)(H,17,20)
InChIKeyNLXDHWUBWSENHZ-UHFFFAOYSA-N
XLogP1.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (CID 86727221) is methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is COC(=O)CNC(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The InChIKey is NLXDHWUBWSENHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O5/c1-11(2,3)22-10(20)17-7(5-12(13,14)15)9(19)16-6-8(18)21-4/h7H,5-6H2,1-4H3,(H,16,19)(H,17,20).
What are the key properties of methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate has a molecular weight of 328.29 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is sourced from PubChem (CID 86727221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).