(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

C31H26F3NO6S — CID 59125626

About (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 59125626) has the molecular formula C31H26F3NO6S and a molecular weight of 597.61 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
• PubChem CID: 59125626
• Molecular Formula: C31H26F3NO6S
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.14
• IUPAC Name: (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
• SMILES: O=C(/C=C(\C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCCC2)c1cccc(SC(F)(F)F)c1
• InChI: InChI=1S/C31H26F3NO6S/c32-31(33,34)42-24-7-3-6-23(15-24)26(36)16-25(22-13-8-18-4-1-2-5-21(18)14-22)28(38)19-9-11-20(12-10-19)29(39)35-17-27(37)30(40)41/h3,6-16,27,37H,1-2,4-5,17H2,(H,35,39)(H,40,41)/b25-16-/t27-/m1/s1
• InChIKey: YKMVVCRVHHAADK-ZGOFBEGVSA-N
• XLogP: 5.50
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	5.50
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)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (CID 59125626) is (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is O=C(/C=C(\C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCCC2)c1cccc(SC(F)(F)F)c1.

What is the InChIKey of (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?

The InChIKey is YKMVVCRVHHAADK-ZGOFBEGVSA-N. The full InChI is InChI=1S/C31H26F3NO6S/c32-31(33,34)42-24-7-3-6-23(15-24)26(36)16-25(22-13-8-18-4-1-2-5-21(18)14-22)28(38)19-9-11-20(12-10-19)29(39)35-17-27(37)30(40)41/h3,6-16,27,37H,1-2,4-5,17H2,(H,35,39)(H,40,41)/b25-16-/t27-/m1/s1.

What are the key properties of (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?

(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 597.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59125626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).