2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid

C11H19N5O6 — CID 142578352

IUPAC2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
SMILESCOC(C)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O
InChIInChI=1S/C11H19N5O6/c1-5(21-2)8(10(18)19)15-11(20)13-3-7-14-9(16-22-7)6(12)4-17/h5-6,8,17H,3-4,12H2,1-2H3,(H,18,19)(H2,13,15,20)
InChIKeyHPADQKOKNZWXRL-UHFFFAOYSA-N
MW317.30 g/mol
LogP-1.65
Rot. Bonds8

About 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid (PubChem CID 142578352) has the molecular formula C11H19N5O6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
PubChem CID142578352
Molecular FormulaC11H19N5O6
Molecular Weight317.30 g/mol
Exact Mass317.13
IUPAC Name2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
SMILESCOC(C)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O
InChIInChI=1S/C11H19N5O6/c1-5(21-2)8(10(18)19)15-11(20)13-3-7-14-9(16-22-7)6(12)4-17/h5-6,8,17H,3-4,12H2,1-2H3,(H,18,19)(H2,13,15,20)
InChIKeyHPADQKOKNZWXRL-UHFFFAOYSA-N
XLogP-1.65
TPSA172.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid?
The IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid (CID 142578352) is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid is COC(C)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O.
What is the InChIKey of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid?
The InChIKey is HPADQKOKNZWXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O6/c1-5(21-2)8(10(18)19)15-11(20)13-3-7-14-9(16-22-7)6(12)4-17/h5-6,8,17H,3-4,12H2,1-2H3,(H,18,19)(H2,13,15,20).
What are the key properties of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid?
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid has a molecular weight of 317.30 g/mol, XLogP of -1.65, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 142578352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).