[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C38H73NO5S — CID 87724737

IUPAC[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-32-36(34-45-33-35(39)31-40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,35-36H,3-30,32-34,39H2,1-2H3/t35-,36?/m1/s1
InChIKeyUYMRYMPKFBTOPY-RERZGLEZSA-N
MW656.07 g/mol
LogP10.66
Rot. Bonds36

About [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 87724737) has the molecular formula C38H73NO5S and a molecular weight of 656.07 g/mol. Its IUPAC name is [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID87724737
Molecular FormulaC38H73NO5S
Molecular Weight656.07 g/mol
Exact Mass655.52
IUPAC Name[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-32-36(34-45-33-35(39)31-40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,35-36H,3-30,32-34,39H2,1-2H3/t35-,36?/m1/s1
InChIKeyUYMRYMPKFBTOPY-RERZGLEZSA-N
XLogP10.66
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.07
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 23561655
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) heptatriacontanoate
CID 165181713

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 87724737) is [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is UYMRYMPKFBTOPY-RERZGLEZSA-N. The full InChI is InChI=1S/C38H73NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-32-36(34-45-33-35(39)31-40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,35-36H,3-30,32-34,39H2,1-2H3/t35-,36?/m1/s1.
What are the key properties of [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 656.07 g/mol, XLogP of 10.66, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 87724737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).