3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

C29H23FN2O4S — CID 18904380

About 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (PubChem CID 18904380) has the molecular formula C29H23FN2O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
• PubChem CID: 18904380
• Molecular Formula: C29H23FN2O4S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.14
• IUPAC Name: 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1NC(=O)C(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccccc1
• InChI: InChI=1S/C29H23FN2O4S/c1-18-10-11-21(29(35)36)16-25(18)32-28(34)26(19-6-3-2-4-7-19)37-24-9-5-8-23(17-24)31-27(33)20-12-14-22(30)15-13-20/h2-17,26H,1H3,(H,31,33)(H,32,34)(H,35,36)
• InChIKey: LWUUBEADIGGAEJ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (CID 18904380) is 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccccc1.

What is the InChIKey of 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

The InChIKey is LWUUBEADIGGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O4S/c1-18-10-11-21(29(35)36)16-25(18)32-28(34)26(19-6-3-2-4-7-19)37-24-9-5-8-23(17-24)31-27(33)20-12-14-22(30)15-13-20/h2-17,26H,1H3,(H,31,33)(H,32,34)(H,35,36).

What are the key properties of 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 514.58 g/mol, XLogP of 6.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 18904380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).