5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid

C9H13N3O4 — CID 103603966

IUPAC5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid
SMILESCc1nc(CNC(=O)CCCC(=O)O)no1
InChIInChI=1S/C9H13N3O4/c1-6-11-7(12-16-6)5-10-8(13)3-2-4-9(14)15/h2-5H2,1H3,(H,10,13)(H,14,15)
InChIKeyHTBSIBJHLPBUNH-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.25
Rot. Bonds6

About 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid

5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid (PubChem CID 103603966) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid
PubChem CID103603966
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid
SMILESCc1nc(CNC(=O)CCCC(=O)O)no1
InChIInChI=1S/C9H13N3O4/c1-6-11-7(12-16-6)5-10-8(13)3-2-4-9(14)15/h2-5H2,1H3,(H,10,13)(H,14,15)
InChIKeyHTBSIBJHLPBUNH-UHFFFAOYSA-N
XLogP0.25
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid (CID 103603966) is 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid is Cc1nc(CNC(=O)CCCC(=O)O)no1.
What is the InChIKey of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is HTBSIBJHLPBUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6-11-7(12-16-6)5-10-8(13)3-2-4-9(14)15/h2-5H2,1H3,(H,10,13)(H,14,15).
What are the key properties of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid?
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 103603966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).