(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid

C58H111NO7S — CID 22826109

IUPAC(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H111NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)65-50-53(66-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-67-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h53-54H,4-52H2,1-3H3,(H,59,60)(H,63,64)/t53-,54+/m1/s1
InChIKeyUNEHJSXVEWVHDS-CIEWLVHQSA-N
MW966.59 g/mol
LogP17.75
Rot. Bonds55

About (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid (PubChem CID 22826109) has the molecular formula C58H111NO7S and a molecular weight of 966.59 g/mol. Its IUPAC name is (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
PubChem CID22826109
Molecular FormulaC58H111NO7S
Molecular Weight966.59 g/mol
Exact Mass965.81
IUPAC Name(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H111NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)65-50-53(66-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-67-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h53-54H,4-52H2,1-3H3,(H,59,60)(H,63,64)/t53-,54+/m1/s1
InChIKeyUNEHJSXVEWVHDS-CIEWLVHQSA-N
XLogP17.75
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.59
LogP ≤ 517.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
CID 88721954
(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
[(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 22826104
[(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88798647
[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 23561655
(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 130294945
2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid
CID 90740190
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 159148778

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid (CID 22826109) is (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The InChIKey is UNEHJSXVEWVHDS-CIEWLVHQSA-N. The full InChI is InChI=1S/C58H111NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)65-50-53(66-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-67-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h53-54H,4-52H2,1-3H3,(H,59,60)(H,63,64)/t53-,54+/m1/s1.
What are the key properties of (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid has a molecular weight of 966.59 g/mol, XLogP of 17.75, 55 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 22826109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).