(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid

C29H28FN3O3S — CID 59385233

About (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid

(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid (PubChem CID 59385233) has the molecular formula C29H28FN3O3S and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 59385233
• Molecular Formula: C29H28FN3O3S
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.18
• IUPAC Name: (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)c1ccc2nc(Nc3ccc(-c4ccc(C(=O)N[C@@H](CC5CC5)C(=O)O)cc4)cc3F)sc2c1
• InChI: InChI=1S/C29H28FN3O3S/c1-16(2)20-9-12-24-26(15-20)37-29(33-24)32-23-11-10-21(14-22(23)30)18-5-7-19(8-6-18)27(34)31-25(28(35)36)13-17-3-4-17/h5-12,14-17,25H,3-4,13H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)/t25-/m0/s1
• InChIKey: TUPUDRFXDDWIEW-VWLOTQADSA-N
• XLogP: 6.95
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid (CID 59385233) is (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid is CC(C)c1ccc2nc(Nc3ccc(-c4ccc(C(=O)N[C@@H](CC5CC5)C(=O)O)cc4)cc3F)sc2c1.

What is the InChIKey of (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is TUPUDRFXDDWIEW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28FN3O3S/c1-16(2)20-9-12-24-26(15-20)37-29(33-24)32-23-11-10-21(14-22(23)30)18-5-7-19(8-6-18)27(34)31-25(28(35)36)13-17-3-4-17/h5-12,14-17,25H,3-4,13H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)/t25-/m0/s1.

What are the key properties of (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid?

(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 517.63 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59385233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).