(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane

C31H38FNO6S — CID 158045196

About (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane (PubChem CID 158045196) has the molecular formula C31H38FNO6S and a molecular weight of 571.71 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane
• PubChem CID: 158045196
• Molecular Formula: C31H38FNO6S
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.24
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane
• SMILES: COc1ccc(F)c(-c2onc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)c2OCC2C(C)(C)C2(C)C)c1.S
• InChI: InChI=1S/C31H36FNO6.H2S/c1-30(2)26(31(30,3)4)17-38-29-25(33-39-28(29)23-14-20(36-5)11-12-24(23)32)16-37-21-8-6-7-19(13-21)22(15-27(34)35)18-9-10-18;/h6-8,11-14,18,22,26H,9-10,15-17H2,1-5H3,(H,34,35);1H2/t22-;/m0./s1
• InChIKey: FIVBJQIWBUBBSK-FTBISJDPSA-N
• XLogP: 7.21
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane (CID 158045196) is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane is COc1ccc(F)c(-c2onc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)c2OCC2C(C)(C)C2(C)C)c1.S.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane?

The InChIKey is FIVBJQIWBUBBSK-FTBISJDPSA-N. The full InChI is InChI=1S/C31H36FNO6.H2S/c1-30(2)26(31(30,3)4)17-38-29-25(33-39-28(29)23-14-20(36-5)11-12-24(23)32)16-37-21-8-6-7-19(13-21)22(15-27(34)35)18-9-10-18;/h6-8,11-14,18,22,26H,9-10,15-17H2,1-5H3,(H,34,35);1H2/t22-;/m0./s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane?

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane has a molecular weight of 571.71 g/mol, XLogP of 7.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane is sourced from PubChem (CID 158045196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).