2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide

C18H34N6O7 — CID 142331385

About 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide (PubChem CID 142331385) has the molecular formula C18H34N6O7 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide.

Molecular Properties

• Compound Name: 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide
• PubChem CID: 142331385
• Molecular Formula: C18H34N6O7
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.25
• IUPAC Name: 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide
• SMILES: CC(O)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O.CCCCCCNC(C)=O
• InChI: InChI=1S/C10H17N5O6.C8H17NO/c1-4(17)7(9(18)19)14-10(20)12-2-6-13-8(15-21-6)5(11)3-16;1-3-4-5-6-7-9-8(2)10/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,14,20);3-7H2,1-2H3,(H,9,10)
• InChIKey: YWQSKWNDHUKMPM-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 212.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide?

The IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide (CID 142331385) is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide.

What is the SMILES notation for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide?

The canonical SMILES for 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide is CC(O)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O.CCCCCCNC(C)=O.

What is the InChIKey of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide?

The InChIKey is YWQSKWNDHUKMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O6.C8H17NO/c1-4(17)7(9(18)19)14-10(20)12-2-6-13-8(15-21-6)5(11)3-16;1-3-4-5-6-7-9-8(2)10/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,14,20);3-7H2,1-2H3,(H,9,10).

What are the key properties of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide?

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-hexylacetamide has a molecular weight of 446.51 g/mol, XLogP of -0.60, 12 rotatable bonds, 7 hydrogen bond donors, and 9 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-hydroxybutanoic acid;N-hexylacetamide is sourced from PubChem (CID 142331385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).