[(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate

C24H24ClN3O3 — CID 58433674

About [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate

[(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate (PubChem CID 58433674) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate
• PubChem CID: 58433674
• Molecular Formula: C24H24ClN3O3
• Molecular Weight: 437.93 g/mol
• Exact Mass: 437.15
• IUPAC Name: [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate
• SMILES: [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OC(=O)CCC)c(C)c1Cl
• InChI: InChI=1S/C24H24ClN3O3/c1-5-9-21(29)30-16(3)19(14-18-12-13-20(26-4)22(25)15(18)2)24-28-27-23(31-24)17-10-7-6-8-11-17/h6-8,10-13,16,19H,5,9,14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: SSXKXTWZJSWFCT-QFBILLFUSA-N
• XLogP: 6.31
• TPSA: 69.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.93
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate?

The IUPAC name of [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate (CID 58433674) is [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate.

What is the SMILES notation for [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate?

The canonical SMILES for [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate is [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OC(=O)CCC)c(C)c1Cl.

What is the InChIKey of [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate?

The InChIKey is SSXKXTWZJSWFCT-QFBILLFUSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-5-9-21(29)30-16(3)19(14-18-12-13-20(26-4)22(25)15(18)2)24-28-27-23(31-24)17-10-7-6-8-11-17/h6-8,10-13,16,19H,5,9,14H2,1-3H3/t16-,19+/m0/s1.

What are the key properties of [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate?

[(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate has a molecular weight of 437.93 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate is sourced from PubChem (CID 58433674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).