(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid

C35H40FN3O4S — CID 122447131

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

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid (PubChem CID 122447131) has the molecular formula C35H40FN3O4S and a molecular weight of 617.79 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
• PubChem CID: 122447131
• Molecular Formula: C35H40FN3O4S
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.27
• IUPAC Name: (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2nnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3F)s2)cc1
• InChI: InChI=1S/C35H40FN3O4S/c1-5-6-7-8-9-20-43-27-17-13-25(14-18-27)32-38-39-33(44-32)28-19-10-23(21-29(28)36)22-30(34(41)42)37-31(40)24-11-15-26(16-12-24)35(2,3)4/h10-19,21,30H,5-9,20,22H2,1-4H3,(H,37,40)(H,41,42)/t30-/m0/s1
• InChIKey: CIKPOPVLIHEXNH-PMERELPUSA-N
• XLogP: 8.08
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid (CID 122447131) is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2nnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3F)s2)cc1.

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

The InChIKey is CIKPOPVLIHEXNH-PMERELPUSA-N. The full InChI is InChI=1S/C35H40FN3O4S/c1-5-6-7-8-9-20-43-27-17-13-25(14-18-27)32-38-39-33(44-32)28-19-10-23(21-29(28)36)22-30(34(41)42)37-31(40)24-11-15-26(16-12-24)35(2,3)4/h10-19,21,30H,5-9,20,22H2,1-4H3,(H,37,40)(H,41,42)/t30-/m0/s1.

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

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid has a molecular weight of 617.79 g/mol, XLogP of 8.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 122447131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).