(2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid

C36H43N3O5 — CID 155084773

About (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid

(2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid (PubChem CID 155084773) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid
• PubChem CID: 155084773
• Molecular Formula: C36H43N3O5
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.32
• IUPAC Name: (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2noc(-c3ccc(C[C@H](NCC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)n2)cc1
• InChI: InChI=1S/C36H43N3O5/c1-5-6-7-8-9-22-43-30-20-16-27(17-21-30)33-38-34(44-39-33)28-12-10-25(11-13-28)23-31(35(41)42)37-24-32(40)26-14-18-29(19-15-26)36(2,3)4/h10-21,31,37H,5-9,22-24H2,1-4H3,(H,41,42)/t31-/m0/s1
• InChIKey: VVACQYIAHLTNTM-HKBQPEDESA-N
• XLogP: 7.52
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid (CID 155084773) is (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2noc(-c3ccc(C[C@H](NCC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)n2)cc1.

What is the InChIKey of (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid?

The InChIKey is VVACQYIAHLTNTM-HKBQPEDESA-N. The full InChI is InChI=1S/C36H43N3O5/c1-5-6-7-8-9-22-43-30-20-16-27(17-21-30)33-38-34(44-39-33)28-12-10-25(11-13-28)23-31(35(41)42)37-24-32(40)26-14-18-29(19-15-26)36(2,3)4/h10-21,31,37H,5-9,22-24H2,1-4H3,(H,41,42)/t31-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid?

(2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid has a molecular weight of 597.76 g/mol, XLogP of 7.52, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 155084773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).