[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate

C37H73NO4S — CID 46206793

IUPAC[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](CSCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H73NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)41-33-35(34-43-32-31-38)42-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1
InChIKeyICCAMOWGYSLHFP-DHUJRADRSA-N
MW628.06 g/mol
LogP11.10
Rot. Bonds35

About [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate

[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 46206793) has the molecular formula C37H73NO4S and a molecular weight of 628.06 g/mol. Its IUPAC name is [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID46206793
Molecular FormulaC37H73NO4S
Molecular Weight628.06 g/mol
Exact Mass627.53
IUPAC Name[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](CSCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H73NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)41-33-35(34-43-32-31-38)42-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1
InChIKeyICCAMOWGYSLHFP-DHUJRADRSA-N
XLogP11.10
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.06
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
CID 174216214
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate (CID 46206793) is [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSCCN)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is ICCAMOWGYSLHFP-DHUJRADRSA-N. The full InChI is InChI=1S/C37H73NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)41-33-35(34-43-32-31-38)42-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1.
What are the key properties of [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate?
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 628.06 g/mol, XLogP of 11.10, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 46206793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).