3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid

C26H39NO5Si — CID 68837059

IUPAC3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid
SMILESCC(Cc1cccc(CCC(=O)O)c1)NCC(O[Si](C)(C)C(C)(C)C)c1cc(O)cc(O)c1
InChIInChI=1S/C26H39NO5Si/c1-18(12-20-9-7-8-19(13-20)10-11-25(30)31)27-17-24(32-33(5,6)26(2,3)4)21-14-22(28)16-23(29)15-21/h7-9,13-16,18,24,27-29H,10-12,17H2,1-6H3,(H,30,31)
InChIKeyWSRDQLQCEZASFT-UHFFFAOYSA-N
MW473.69 g/mol
LogP5.40
Rot. Bonds11

About 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid

3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid (PubChem CID 68837059) has the molecular formula C26H39NO5Si and a molecular weight of 473.69 g/mol. Its IUPAC name is 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid
PubChem CID68837059
Molecular FormulaC26H39NO5Si
Molecular Weight473.69 g/mol
Exact Mass473.26
IUPAC Name3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid
SMILESCC(Cc1cccc(CCC(=O)O)c1)NCC(O[Si](C)(C)C(C)(C)C)c1cc(O)cc(O)c1
InChIInChI=1S/C26H39NO5Si/c1-18(12-20-9-7-8-19(13-20)10-11-25(30)31)27-17-24(32-33(5,6)26(2,3)4)21-14-22(28)16-23(29)15-21/h7-9,13-16,18,24,27-29H,10-12,17H2,1-6H3,(H,30,31)
InChIKeyWSRDQLQCEZASFT-UHFFFAOYSA-N
XLogP5.40
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid (CID 68837059) is 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid is CC(Cc1cccc(CCC(=O)O)c1)NCC(O[Si](C)(C)C(C)(C)C)c1cc(O)cc(O)c1.
What is the InChIKey of 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid?
The InChIKey is WSRDQLQCEZASFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO5Si/c1-18(12-20-9-7-8-19(13-20)10-11-25(30)31)27-17-24(32-33(5,6)26(2,3)4)21-14-22(28)16-23(29)15-21/h7-9,13-16,18,24,27-29H,10-12,17H2,1-6H3,(H,30,31).
What are the key properties of 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid?
3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid has a molecular weight of 473.69 g/mol, XLogP of 5.40, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]propyl]phenyl]propanoic acid is sourced from PubChem (CID 68837059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).