(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C35H33N3O4 — CID 71604065

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

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 71604065) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 71604065
• Molecular Formula: C35H33N3O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.25
• IUPAC Name: (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)no2)cc1
• InChI: InChI=1S/C35H33N3O4/c1-22-7-5-6-8-29(22)24-13-15-27(16-14-24)33-37-31(38-42-33)25-11-9-23(10-12-25)21-30(34(40)41)36-32(39)26-17-19-28(20-18-26)35(2,3)4/h5-20,30H,21H2,1-4H3,(H,36,39)(H,40,41)/t30-/m0/s1
• InChIKey: QHQZOOOXRFRHMA-PMERELPUSA-N
• XLogP: 7.10
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 71604065) is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)no2)cc1.

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

The InChIKey is QHQZOOOXRFRHMA-PMERELPUSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-22-7-5-6-8-29(22)24-13-15-27(16-14-24)33-37-31(38-42-33)25-11-9-23(10-12-25)21-30(34(40)41)36-32(39)26-17-19-28(20-18-26)35(2,3)4/h5-20,30H,21H2,1-4H3,(H,36,39)(H,40,41)/t30-/m0/s1.

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

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 559.67 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 71604065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).