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

C21H40N6O7 — CID 145150713

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

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-octylpropanamide (PubChem CID 145150713) has the molecular formula C21H40N6O7 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-octylpropanamide.

Molecular Properties

• Compound Name: 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-octylpropanamide
• PubChem CID: 145150713
• Molecular Formula: C21H40N6O7
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.30
• IUPAC Name: 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-octylpropanamide
• SMILES: CC(O)C(NC(=O)NCc1nc(C(N)CO)no1)C(=O)O.CCCCCCCCNC(=O)CC
• InChI: InChI=1S/C11H23NO.C10H17N5O6/c1-3-5-6-7-8-9-10-12-11(13)4-2;1-4(17)7(9(18)19)14-10(20)12-2-6-13-8(15-21-6)5(11)3-16/h3-10H2,1-2H3,(H,12,13);4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,14,20)
• InChIKey: JANWKYFSZCWCMG-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 212.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	0.57
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-octylpropanamide?

The IUPAC name of 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-octylpropanamide (CID 145150713) is 2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-octylpropanamide.

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

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

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

The InChIKey is JANWKYFSZCWCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO.C10H17N5O6/c1-3-5-6-7-8-9-10-12-11(13)4-2;1-4(17)7(9(18)19)14-10(20)12-2-6-13-8(15-21-6)5(11)3-16/h3-10H2,1-2H3,(H,12,13);4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,14,20).

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

2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;N-octylpropanamide has a molecular weight of 488.59 g/mol, XLogP of 0.57, 15 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-octylpropanamide is sourced from PubChem (CID 145150713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).