2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid

C29H34N2O5 — CID 118711990

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(CCc3ccccc3)cn(-c3ccccc3)c2c1
InChIInChI=1S/C25H23NO2.C4H11NO3/c27-25(28)16-13-20-12-15-23-21(14-11-19-7-3-1-4-8-19)18-26(24(23)17-20)22-9-5-2-6-10-22;5-4(1-6,2-7)3-8/h1-10,12,15,17-18H,11,13-14,16H2,(H,27,28);6-8H,1-3,5H2
InChIKeyDPVSMFSIPXLMPD-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.09
Rot. Bonds10

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid (PubChem CID 118711990) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid
PubChem CID118711990
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(CCc3ccccc3)cn(-c3ccccc3)c2c1
InChIInChI=1S/C25H23NO2.C4H11NO3/c27-25(28)16-13-20-12-15-23-21(14-11-19-7-3-1-4-8-19)18-26(24(23)17-20)22-9-5-2-6-10-22;5-4(1-6,2-7)3-8/h1-10,12,15,17-18H,11,13-14,16H2,(H,27,28);6-8H,1-3,5H2
InChIKeyDPVSMFSIPXLMPD-UHFFFAOYSA-N
XLogP3.09
TPSA128.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.09
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-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid (CID 118711990) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCc1ccc2c(CCc3ccccc3)cn(-c3ccccc3)c2c1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid?
The InChIKey is DPVSMFSIPXLMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2.C4H11NO3/c27-25(28)16-13-20-12-15-23-21(14-11-19-7-3-1-4-8-19)18-26(24(23)17-20)22-9-5-2-6-10-22;5-4(1-6,2-7)3-8/h1-10,12,15,17-18H,11,13-14,16H2,(H,27,28);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid has a molecular weight of 490.60 g/mol, XLogP of 3.09, 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-phenyl-3-(2-phenylethyl)indol-6-yl]propanoic acid is sourced from PubChem (CID 118711990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).