3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid

C9H11F3N4O4 — CID 79790136

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCc1nnc(NC(=O)CNC(C)(C(=O)O)C(F)(F)F)o1
InChIInChI=1S/C9H11F3N4O4/c1-4-15-16-7(20-4)14-5(17)3-13-8(2,6(18)19)9(10,11)12/h13H,3H2,1-2H3,(H,18,19)(H,14,16,17)
InChIKeyMOGUOJHHEVVPTI-UHFFFAOYSA-N
MW296.21 g/mol
LogP0.31
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 79790136) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID79790136
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCc1nnc(NC(=O)CNC(C)(C(=O)O)C(F)(F)F)o1
InChIInChI=1S/C9H11F3N4O4/c1-4-15-16-7(20-4)14-5(17)3-13-8(2,6(18)19)9(10,11)12/h13H,3H2,1-2H3,(H,18,19)(H,14,16,17)
InChIKeyMOGUOJHHEVVPTI-UHFFFAOYSA-N
XLogP0.31
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid (CID 79790136) is 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid is Cc1nnc(NC(=O)CNC(C)(C(=O)O)C(F)(F)F)o1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is MOGUOJHHEVVPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-4-15-16-7(20-4)14-5(17)3-13-8(2,6(18)19)9(10,11)12/h13H,3H2,1-2H3,(H,18,19)(H,14,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 296.21 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 79790136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).