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

C32H40N2O7 — CID 68520734

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68520734) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
• PubChem CID: 68520734
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
• SMILES: NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCCO)cc1
• InChI: InChI=1S/C28H29NO4.C4H11NO3/c30-17-4-18-33-25-13-11-24(12-14-25)29-20-23(10-7-21-5-2-1-3-6-21)26-19-22(8-15-27(26)29)9-16-28(31)32;5-4(1-6,2-7)3-8/h1-3,5-6,8,11-15,19-20,30H,4,7,9-10,16-18H2,(H,31,32);6-8H,1-3,5H2
• InChIKey: ZGTLMADXZYFGBT-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 158.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68520734) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-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-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?

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

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

The InChIKey is ZGTLMADXZYFGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4.C4H11NO3/c30-17-4-18-33-25-13-11-24(12-14-25)29-20-23(10-7-21-5-2-1-3-6-21)26-19-22(8-15-27(26)29)9-16-28(31)32;5-4(1-6,2-7)3-8/h1-3,5-6,8,11-15,19-20,30H,4,7,9-10,16-18H2,(H,31,32);6-8H,1-3,5H2.

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 564.68 g/mol, XLogP of 2.85, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68520734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).