tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate

C33H65NO4 — CID 54485594

IUPACtetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H65NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32(36)34-31(30-35)33(37)38-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31,35H,3-30H2,1-2H3,(H,34,36)/t31-/m0/s1
InChIKeyXSBIBIYYGMXJED-HKBQPEDESA-N
MW539.89 g/mol
LogP9.19
Rot. Bonds30

About tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate

tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate (PubChem CID 54485594) has the molecular formula C33H65NO4 and a molecular weight of 539.89 g/mol. Its IUPAC name is tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Nametetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate
PubChem CID54485594
Molecular FormulaC33H65NO4
Molecular Weight539.89 g/mol
Exact Mass539.49
IUPAC Nametetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H65NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32(36)34-31(30-35)33(37)38-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31,35H,3-30H2,1-2H3,(H,34,36)/t31-/m0/s1
InChIKeyXSBIBIYYGMXJED-HKBQPEDESA-N
XLogP9.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate?
The IUPAC name of tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate (CID 54485594) is tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate.
What is the SMILES notation for tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate?
The canonical SMILES for tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate?
The InChIKey is XSBIBIYYGMXJED-HKBQPEDESA-N. The full InChI is InChI=1S/C33H65NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32(36)34-31(30-35)33(37)38-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31,35H,3-30H2,1-2H3,(H,34,36)/t31-/m0/s1.
What are the key properties of tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate?
tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate has a molecular weight of 539.89 g/mol, XLogP of 9.19, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2S)-2-(hexadecanoylamino)-3-hydroxypropanoate is sourced from PubChem (CID 54485594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).