(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane

C26H34FNO3S — CID 159837285

About (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane

(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane (PubChem CID 159837285) has the molecular formula C26H34FNO3S and a molecular weight of 459.63 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane
• PubChem CID: 159837285
• Molecular Formula: C26H34FNO3S
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.22
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane
• SMILES: COc1ccc(F)c(C2CCC(CNc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.S
• InChI: InChI=1S/C26H32FNO3.H2S/c1-31-22-11-12-25(27)24(14-22)19-7-5-17(6-8-19)16-28-21-4-2-3-20(13-21)23(15-26(29)30)18-9-10-18;/h2-4,11-14,17-19,23,28H,5-10,15-16H2,1H3,(H,29,30);1H2/t17?,19?,23-;/m0./s1
• InChIKey: NOFXBZJYFWALBL-OGWYYYQVSA-N
• XLogP: 6.30
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane (CID 159837285) is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane is COc1ccc(F)c(C2CCC(CNc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.S.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane?

The InChIKey is NOFXBZJYFWALBL-OGWYYYQVSA-N. The full InChI is InChI=1S/C26H32FNO3.H2S/c1-31-22-11-12-25(27)24(14-22)19-7-5-17(6-8-19)16-28-21-4-2-3-20(13-21)23(15-26(29)30)18-9-10-18;/h2-4,11-14,17-19,23,28H,5-10,15-16H2,1H3,(H,29,30);1H2/t17?,19?,23-;/m0./s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane?

(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane has a molecular weight of 459.63 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane is sourced from PubChem (CID 159837285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).