(2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H24F3NO6S — CID 91158874

About (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 91158874) has the molecular formula C30H24F3NO6S and a molecular weight of 583.58 g/mol. Its IUPAC name is (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 91158874
• Molecular Formula: C30H24F3NO6S
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.13
• IUPAC Name: (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: O=C(C=C(C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCC2)c1cccc(SC(F)(F)F)c1
• InChI: InChI=1S/C30H24F3NO6S/c31-30(32,33)41-23-6-2-5-22(14-23)25(35)15-24(21-12-7-17-3-1-4-20(17)13-21)27(37)18-8-10-19(11-9-18)28(38)34-16-26(36)29(39)40/h2,5-15,26,36H,1,3-4,16H2,(H,34,38)(H,39,40)/t26-/m1/s1
• InChIKey: COACJJNMAWJIBI-AREMUKBSSA-N
• XLogP: 5.11
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 91158874) is (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(C=C(C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCC2)c1cccc(SC(F)(F)F)c1.

What is the InChIKey of (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is COACJJNMAWJIBI-AREMUKBSSA-N. The full InChI is InChI=1S/C30H24F3NO6S/c31-30(32,33)41-23-6-2-5-22(14-23)25(35)15-24(21-12-7-17-3-1-4-20(17)13-21)27(37)18-8-10-19(11-9-18)28(38)34-16-26(36)29(39)40/h2,5-15,26,36H,1,3-4,16H2,(H,34,38)(H,39,40)/t26-/m1/s1.

What are the key properties of (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 583.58 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 91158874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).