5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid

C21H29FN4O6 — CID 134470320

IUPAC5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid
SMILESCCC[C@H](C)Oc1cc(-n2nc(CNC(=O)OC(C)(C)C)n(C)c2=O)c(F)cc1C(=O)O
InChIInChI=1S/C21H29FN4O6/c1-7-8-12(2)31-16-10-15(14(22)9-13(16)18(27)28)26-20(30)25(6)17(24-26)11-23-19(29)32-21(3,4)5/h9-10,12H,7-8,11H2,1-6H3,(H,23,29)(H,27,28)/t12-/m0/s1
InChIKeyMLSZTRUMMLYYNC-LBPRGKRZSA-N
MW452.48 g/mol
LogP3.00
Rot. Bonds8

About 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid

5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid (PubChem CID 134470320) has the molecular formula C21H29FN4O6 and a molecular weight of 452.48 g/mol. Its IUPAC name is 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid
PubChem CID134470320
Molecular FormulaC21H29FN4O6
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid
SMILESCCC[C@H](C)Oc1cc(-n2nc(CNC(=O)OC(C)(C)C)n(C)c2=O)c(F)cc1C(=O)O
InChIInChI=1S/C21H29FN4O6/c1-7-8-12(2)31-16-10-15(14(22)9-13(16)18(27)28)26-20(30)25(6)17(24-26)11-23-19(29)32-21(3,4)5/h9-10,12H,7-8,11H2,1-6H3,(H,23,29)(H,27,28)/t12-/m0/s1
InChIKeyMLSZTRUMMLYYNC-LBPRGKRZSA-N
XLogP3.00
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid?
The IUPAC name of 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid (CID 134470320) is 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid.
What is the SMILES notation for 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid?
The canonical SMILES for 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid is CCC[C@H](C)Oc1cc(-n2nc(CNC(=O)OC(C)(C)C)n(C)c2=O)c(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid?
The InChIKey is MLSZTRUMMLYYNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H29FN4O6/c1-7-8-12(2)31-16-10-15(14(22)9-13(16)18(27)28)26-20(30)25(6)17(24-26)11-23-19(29)32-21(3,4)5/h9-10,12H,7-8,11H2,1-6H3,(H,23,29)(H,27,28)/t12-/m0/s1.
What are the key properties of 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid?
5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid has a molecular weight of 452.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[4-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-pentan-2-yl]oxybenzoic acid is sourced from PubChem (CID 134470320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).