2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol

C20H34N2O3 — CID 142441869

IUPAC2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol
SMILESCCCCCCCCCCCCc1cc(C#CC(N)(CO)CO)on1
InChIInChI=1S/C20H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-19(25-22-18)13-14-20(21,16-23)17-24/h15,23-24H,2-12,16-17,21H2,1H3
InChIKeyDSYKYHYXLKFGFW-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.17
Rot. Bonds13

About 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol

2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol (PubChem CID 142441869) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol
PubChem CID142441869
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol
SMILESCCCCCCCCCCCCc1cc(C#CC(N)(CO)CO)on1
InChIInChI=1S/C20H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-19(25-22-18)13-14-20(21,16-23)17-24/h15,23-24H,2-12,16-17,21H2,1H3
InChIKeyDSYKYHYXLKFGFW-UHFFFAOYSA-N
XLogP3.17
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol (CID 142441869) is 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol is CCCCCCCCCCCCc1cc(C#CC(N)(CO)CO)on1.
What is the InChIKey of 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol?
The InChIKey is DSYKYHYXLKFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-19(25-22-18)13-14-20(21,16-23)17-24/h15,23-24H,2-12,16-17,21H2,1H3.
What are the key properties of 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol?
2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol has a molecular weight of 350.50 g/mol, XLogP of 3.17, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(3-dodecyl-1,2-oxazol-5-yl)ethynyl]propane-1,3-diol is sourced from PubChem (CID 142441869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).