2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid

C13H22N6O5 — CID 166862581

IUPAC2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid
SMILESCC(C)CC(N)c1noc(CNC(=O)CNC(=O)NCC(=O)O)n1
InChIInChI=1S/C13H22N6O5/c1-7(2)3-8(14)12-18-10(24-19-12)5-15-9(20)4-16-13(23)17-6-11(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,21,22)(H2,16,17,23)
InChIKeyMTKFWCSBFFHDPW-UHFFFAOYSA-N
MW342.36 g/mol
LogP-0.88
Rot. Bonds9

About 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid

2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid (PubChem CID 166862581) has the molecular formula C13H22N6O5 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid
PubChem CID166862581
Molecular FormulaC13H22N6O5
Molecular Weight342.36 g/mol
Exact Mass342.17
IUPAC Name2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid
SMILESCC(C)CC(N)c1noc(CNC(=O)CNC(=O)NCC(=O)O)n1
InChIInChI=1S/C13H22N6O5/c1-7(2)3-8(14)12-18-10(24-19-12)5-15-9(20)4-16-13(23)17-6-11(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,21,22)(H2,16,17,23)
InChIKeyMTKFWCSBFFHDPW-UHFFFAOYSA-N
XLogP-0.88
TPSA172.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid?
The IUPAC name of 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid (CID 166862581) is 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid?
The canonical SMILES for 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid is CC(C)CC(N)c1noc(CNC(=O)CNC(=O)NCC(=O)O)n1.
What is the InChIKey of 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid?
The InChIKey is MTKFWCSBFFHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O5/c1-7(2)3-8(14)12-18-10(24-19-12)5-15-9(20)4-16-13(23)17-6-11(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,21,22)(H2,16,17,23).
What are the key properties of 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid?
2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid has a molecular weight of 342.36 g/mol, XLogP of -0.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-oxoethyl]carbamoylamino]acetic acid is sourced from PubChem (CID 166862581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).