[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid

C28H29F3N2O7S — CID 69102557

About [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid

[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 69102557) has the molecular formula C28H29F3N2O7S and a molecular weight of 594.61 g/mol. Its IUPAC name is [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid
• PubChem CID: 69102557
• Molecular Formula: C28H29F3N2O7S
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.16
• IUPAC Name: [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid
• SMILES: C[C@@H]([C@H](O)c1ccccc1)N(CCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OCC(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C28H29F3N2O7S/c1-18(25(34)21-6-4-3-5-7-21)33(27(36)37)15-14-19-8-10-20(11-9-19)22-12-13-23(26(35)32-41(2,38)39)24(16-22)40-17-28(29,30)31/h3-13,16,18,25,34H,14-15,17H2,1-2H3,(H,32,35)(H,36,37)/t18-,25-/m0/s1
• InChIKey: GVNZXTAOECKXDG-BVZFJXPGSA-N
• XLogP: 4.63
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid?

The IUPAC name of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid (CID 69102557) is [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid.

What is the SMILES notation for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid?

The canonical SMILES for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid is C[C@@H]([C@H](O)c1ccccc1)N(CCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OCC(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid?

The InChIKey is GVNZXTAOECKXDG-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H29F3N2O7S/c1-18(25(34)21-6-4-3-5-7-21)33(27(36)37)15-14-19-8-10-20(11-9-19)22-12-13-23(26(35)32-41(2,38)39)24(16-22)40-17-28(29,30)31/h3-13,16,18,25,34H,14-15,17H2,1-2H3,(H,32,35)(H,36,37)/t18-,25-/m0/s1.

What are the key properties of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid?

[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 594.61 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69102557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).