[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate

C25H46N2O5 — CID 67869550

IUPAC[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](CO)Oc1cc(C)on1
InChIInChI=1S/C25H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-25(29)30-21-23(20-28)31-24-19-22(2)32-27-24/h19,23,28H,3-18,20-21H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyVGXFWJMQMHDJBI-QHCPKHFHSA-N
MW454.65 g/mol
LogP6.32
Rot. Bonds21

About [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate

[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate (PubChem CID 67869550) has the molecular formula C25H46N2O5 and a molecular weight of 454.65 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate
PubChem CID67869550
Molecular FormulaC25H46N2O5
Molecular Weight454.65 g/mol
Exact Mass454.34
IUPAC Name[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](CO)Oc1cc(C)on1
InChIInChI=1S/C25H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-25(29)30-21-23(20-28)31-24-19-22(2)32-27-24/h19,23,28H,3-18,20-21H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyVGXFWJMQMHDJBI-QHCPKHFHSA-N
XLogP6.32
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate?
The IUPAC name of [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate (CID 67869550) is [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate is CCCCCCCCCCCCCCCCCNC(=O)OC[C@H](CO)Oc1cc(C)on1.
What is the InChIKey of [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate?
The InChIKey is VGXFWJMQMHDJBI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-25(29)30-21-23(20-28)31-24-19-22(2)32-27-24/h19,23,28H,3-18,20-21H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate?
[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate has a molecular weight of 454.65 g/mol, XLogP of 6.32, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate is sourced from PubChem (CID 67869550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).