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

C30H36N2O5 — CID 68519109

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.NC(CO)(CO)CO
InChIInChI=1S/C26H25NO2.C4H11NO3/c1-19-7-13-23(14-8-19)27-18-22(12-9-20-5-3-2-4-6-20)24-17-21(10-15-25(24)27)11-16-26(28)29;5-4(1-6,2-7)3-8/h2-8,10,13-15,17-18H,9,11-12,16H2,1H3,(H,28,29);6-8H,1-3,5H2
InChIKeyPVNIGIMFRKDEPG-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.40
Rot. Bonds10

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68519109) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID68519109
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.NC(CO)(CO)CO
InChIInChI=1S/C26H25NO2.C4H11NO3/c1-19-7-13-23(14-8-19)27-18-22(12-9-20-5-3-2-4-6-20)24-17-21(10-15-25(24)27)11-16-26(28)29;5-4(1-6,2-7)3-8/h2-8,10,13-15,17-18H,9,11-12,16H2,1H3,(H,28,29);6-8H,1-3,5H2
InChIKeyPVNIGIMFRKDEPG-UHFFFAOYSA-N
XLogP3.40
TPSA128.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68519109) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-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-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is Cc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is PVNIGIMFRKDEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2.C4H11NO3/c1-19-7-13-23(14-8-19)27-18-22(12-9-20-5-3-2-4-6-20)24-17-21(10-15-25(24)27)11-16-26(28)29;5-4(1-6,2-7)3-8/h2-8,10,13-15,17-18H,9,11-12,16H2,1H3,(H,28,29);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 504.63 g/mol, XLogP of 3.40, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68519109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).