2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

C14H14F2N4O5 — CID 145151231

IUPAC2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1nnc(-c2cc(F)ccc2F)o1)C(=O)O
InChIInChI=1S/C14H14F2N4O5/c1-6(21)11(13(22)23)18-14(24)17-5-10-19-20-12(25-10)8-4-7(15)2-3-9(8)16/h2-4,6,11,21H,5H2,1H3,(H,22,23)(H2,17,18,24)
InChIKeyLXAAKPFBKVBYKX-UHFFFAOYSA-N
MW356.29 g/mol
LogP0.65
Rot. Bonds6

About 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 145151231) has the molecular formula C14H14F2N4O5 and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID145151231
Molecular FormulaC14H14F2N4O5
Molecular Weight356.29 g/mol
Exact Mass356.09
IUPAC Name2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1nnc(-c2cc(F)ccc2F)o1)C(=O)O
InChIInChI=1S/C14H14F2N4O5/c1-6(21)11(13(22)23)18-14(24)17-5-10-19-20-12(25-10)8-4-7(15)2-3-9(8)16/h2-4,6,11,21H,5H2,1H3,(H,22,23)(H2,17,18,24)
InChIKeyLXAAKPFBKVBYKX-UHFFFAOYSA-N
XLogP0.65
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 145151231) is 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NCc1nnc(-c2cc(F)ccc2F)o1)C(=O)O.
What is the InChIKey of 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is LXAAKPFBKVBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O5/c1-6(21)11(13(22)23)18-14(24)17-5-10-19-20-12(25-10)8-4-7(15)2-3-9(8)16/h2-4,6,11,21H,5H2,1H3,(H,22,23)(H2,17,18,24).
What are the key properties of 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 356.29 g/mol, XLogP of 0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145151231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).