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

C28H25F4N3O3S — CID 157351343

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

(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane (PubChem CID 157351343) has the molecular formula C28H25F4N3O3S and a molecular weight of 559.59 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane
• PubChem CID: 157351343
• Molecular Formula: C28H25F4N3O3S
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.16
• IUPAC Name: (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane
• SMILES: C.O=C(N[C@@H](CC1CC1)C(=O)O)c1ccc(-c2ccc(Nc3nc4ccc(C(F)(F)F)cc4s3)c(F)c2)cc1
• InChI: InChI=1S/C27H21F4N3O3S.CH4/c28-19-12-17(15-3-5-16(6-4-15)24(35)32-22(25(36)37)11-14-1-2-14)7-9-20(19)33-26-34-21-10-8-18(27(29,30)31)13-23(21)38-26;/h3-10,12-14,22H,1-2,11H2,(H,32,35)(H,33,34)(H,36,37);1H4/t22-;/m0./s1
• InChIKey: BHOLGOYMZYTUJH-FTBISJDPSA-N
• XLogP: 7.48
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	7.48
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-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane?

The IUPAC name of (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane (CID 157351343) is (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane.

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

The canonical SMILES for (2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane is C.O=C(N[C@@H](CC1CC1)C(=O)O)c1ccc(-c2ccc(Nc3nc4ccc(C(F)(F)F)cc4s3)c(F)c2)cc1.

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

The InChIKey is BHOLGOYMZYTUJH-FTBISJDPSA-N. The full InChI is InChI=1S/C27H21F4N3O3S.CH4/c28-19-12-17(15-3-5-16(6-4-15)24(35)32-22(25(36)37)11-14-1-2-14)7-9-20(19)33-26-34-21-10-8-18(27(29,30)31)13-23(21)38-26;/h3-10,12-14,22H,1-2,11H2,(H,32,35)(H,33,34)(H,36,37);1H4/t22-;/m0./s1.

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

(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane has a molecular weight of 559.59 g/mol, XLogP of 7.48, 8 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-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane is sourced from PubChem (CID 157351343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).