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

C35H38N2O6 — CID 68519061

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68519061) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
• PubChem CID: 68519061
• Molecular Formula: C35H38N2O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
• SMILES: NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C31H27NO3.C4H11NO3/c33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;5-4(1-6,2-7)3-8/h1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);6-8H,1-3,5H2
• InChIKey: MBPXGBINIINSEU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 138.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.89
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-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68519061) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

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

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1.

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

The InChIKey is MBPXGBINIINSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3.C4H11NO3/c33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;5-4(1-6,2-7)3-8/h1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);6-8H,1-3,5H2.

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 582.70 g/mol, XLogP of 4.89, 12 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-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68519061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).