(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride

C24H39ClN4O2 — CID 170355390

About (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (PubChem CID 170355390) has the molecular formula C24H39ClN4O2 and a molecular weight of 451.06 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
• PubChem CID: 170355390
• Molecular Formula: C24H39ClN4O2
• Molecular Weight: 451.06 g/mol
• Exact Mass: 450.28
• IUPAC Name: (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
• SMILES: CCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@@H](N)C(C)C)n2)cc1.Cl
• InChI: InChI=1S/C24H38N4O2.ClH/c1-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-27-21(30-28-23)17-26-24(29)22(25)18(2)3;/h13-16,18,22H,4-12,17,25H2,1-3H3,(H,26,29);1H/t22-;/m0./s1
• InChIKey: KBUQDQBZGNHOHR-FTBISJDPSA-N
• XLogP: 5.44
• TPSA: 94.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.06
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?

The IUPAC name of (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (CID 170355390) is (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.

What is the SMILES notation for (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?

The canonical SMILES for (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is CCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@@H](N)C(C)C)n2)cc1.Cl.

What is the InChIKey of (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?

The InChIKey is KBUQDQBZGNHOHR-FTBISJDPSA-N. The full InChI is InChI=1S/C24H38N4O2.ClH/c1-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-27-21(30-28-23)17-26-24(29)22(25)18(2)3;/h13-16,18,22H,4-12,17,25H2,1-3H3,(H,26,29);1H/t22-;/m0./s1.

What are the key properties of (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?

(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride has a molecular weight of 451.06 g/mol, XLogP of 5.44, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 170355390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).