2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate

C12H19F3N2O5 — CID 91718621

IUPAC2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate
SMILESCCC(C)C(NC(=O)OC)C(=O)NCC(=O)OCC(F)(F)F
InChIInChI=1S/C12H19F3N2O5/c1-4-7(2)9(17-11(20)21-3)10(19)16-5-8(18)22-6-12(13,14)15/h7,9H,4-6H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyILKIIGVRXHODOS-UHFFFAOYSA-N
MW328.29 g/mol
LogP0.98
Rot. Bonds7

About 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate

2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate (PubChem CID 91718621) has the molecular formula C12H19F3N2O5 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate
PubChem CID91718621
Molecular FormulaC12H19F3N2O5
Molecular Weight328.29 g/mol
Exact Mass328.12
IUPAC Name2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate
SMILESCCC(C)C(NC(=O)OC)C(=O)NCC(=O)OCC(F)(F)F
InChIInChI=1S/C12H19F3N2O5/c1-4-7(2)9(17-11(20)21-3)10(19)16-5-8(18)22-6-12(13,14)15/h7,9H,4-6H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyILKIIGVRXHODOS-UHFFFAOYSA-N
XLogP0.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate (CID 91718621) is 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate is CCC(C)C(NC(=O)OC)C(=O)NCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate?
The InChIKey is ILKIIGVRXHODOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O5/c1-4-7(2)9(17-11(20)21-3)10(19)16-5-8(18)22-6-12(13,14)15/h7,9H,4-6H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate?
2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate has a molecular weight of 328.29 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[[2-(methoxycarbonylamino)-3-methylpentanoyl]amino]acetate is sourced from PubChem (CID 91718621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).