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

C16H18F2N4O7 — CID 145151190

IUPACacetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(=O)O.CC(O)C(NC(=O)NCc1nc(-c2cc(F)ccc2F)no1)C(=O)O
InChIInChI=1S/C14H14F2N4O5.C2H4O2/c1-6(21)11(13(22)23)19-14(24)17-5-10-18-12(20-25-10)8-4-7(15)2-3-9(8)16;1-2(3)4/h2-4,6,11,21H,5H2,1H3,(H,22,23)(H2,17,19,24);1H3,(H,3,4)
InChIKeyHDKJLMSMEJWPBX-UHFFFAOYSA-N
MW416.34 g/mol
LogP0.74
Rot. Bonds6

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

acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 145151190) has the molecular formula C16H18F2N4O7 and a molecular weight of 416.34 g/mol. Its IUPAC name is acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Nameacetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID145151190
Molecular FormulaC16H18F2N4O7
Molecular Weight416.34 g/mol
Exact Mass416.11
IUPAC Nameacetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(=O)O.CC(O)C(NC(=O)NCc1nc(-c2cc(F)ccc2F)no1)C(=O)O
InChIInChI=1S/C14H14F2N4O5.C2H4O2/c1-6(21)11(13(22)23)19-14(24)17-5-10-18-12(20-25-10)8-4-7(15)2-3-9(8)16;1-2(3)4/h2-4,6,11,21H,5H2,1H3,(H,22,23)(H2,17,19,24);1H3,(H,3,4)
InChIKeyHDKJLMSMEJWPBX-UHFFFAOYSA-N
XLogP0.74
TPSA174.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 145151190) is acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(=O)O.CC(O)C(NC(=O)NCc1nc(-c2cc(F)ccc2F)no1)C(=O)O.
What is the InChIKey of acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is HDKJLMSMEJWPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O5.C2H4O2/c1-6(21)11(13(22)23)19-14(24)17-5-10-18-12(20-25-10)8-4-7(15)2-3-9(8)16;1-2(3)4/h2-4,6,11,21H,5H2,1H3,(H,22,23)(H2,17,19,24);1H3,(H,3,4).
What are the key properties of acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 416.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145151190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).