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

C30H36N2O6 — CID 68520996

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68520996) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
• PubChem CID: 68520996
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
• SMILES: COc1ccccc1-n1cc(CCc2ccccc2)c2cc(CCC(=O)O)ccc21.NC(CO)(CO)CO
• InChI: InChI=1S/C26H25NO3.C4H11NO3/c1-30-25-10-6-5-9-24(25)27-18-21(14-11-19-7-3-2-4-8-19)22-17-20(12-15-23(22)27)13-16-26(28)29;5-4(1-6,2-7)3-8/h2-10,12,15,17-18H,11,13-14,16H2,1H3,(H,28,29);6-8H,1-3,5H2
• InChIKey: KAAAPPPZLURKBB-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 138.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.10
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-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68520996) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

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

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is COc1ccccc1-n1cc(CCc2ccccc2)c2cc(CCC(=O)O)ccc21.NC(CO)(CO)CO.

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

The InChIKey is KAAAPPPZLURKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3.C4H11NO3/c1-30-25-10-6-5-9-24(25)27-18-21(14-11-19-7-3-2-4-8-19)22-17-20(12-15-23(22)27)13-16-26(28)29;5-4(1-6,2-7)3-8/h2-10,12,15,17-18H,11,13-14,16H2,1H3,(H,28,29);6-8H,1-3,5H2.

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 3.10, 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-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68520996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).