2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid

C30H33F3N2O6 — CID 68522602

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid (PubChem CID 68522602) has the molecular formula C30H33F3N2O6 and a molecular weight of 574.60 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid
• PubChem CID: 68522602
• Molecular Formula: C30H33F3N2O6
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid
• SMILES: NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H22F3NO3.C4H11NO3/c27-26(28,29)33-22-12-10-21(11-13-22)30-17-20(9-6-18-4-2-1-3-5-18)23-16-19(7-14-24(23)30)8-15-25(31)32;5-4(1-6,2-7)3-8/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,31,32);6-8H,1-3,5H2
• InChIKey: GFIUGJBAKYOTJJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 138.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid (CID 68522602) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid?

The InChIKey is GFIUGJBAKYOTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3.C4H11NO3/c27-26(28,29)33-22-12-10-21(11-13-22)30-17-20(9-6-18-4-2-1-3-5-18)23-16-19(7-14-24(23)30)8-15-25(31)32;5-4(1-6,2-7)3-8/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,31,32);6-8H,1-3,5H2.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid has a molecular weight of 574.60 g/mol, XLogP of 3.99, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-(2-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 68522602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).