(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid

C53H103NO5S — CID 88721954

IUPAC(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCC[C@@H](CSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H103NO5S/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-49(59-52(56)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)47-60-48-50(53(57)58)54-51(55)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H,54,55)(H,57,58)/t49-,50-/m0/s1
InChIKeyKXOLZUSOCNKFCX-WLTNIFSVSA-N
MW866.48 g/mol
LogP17.03
Rot. Bonds50

About (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid

(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid (PubChem CID 88721954) has the molecular formula C53H103NO5S and a molecular weight of 866.48 g/mol. Its IUPAC name is (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
PubChem CID88721954
Molecular FormulaC53H103NO5S
Molecular Weight866.48 g/mol
Exact Mass865.76
IUPAC Name(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCC[C@@H](CSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H103NO5S/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-49(59-52(56)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)47-60-48-50(53(57)58)54-51(55)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H,54,55)(H,57,58)/t49-,50-/m0/s1
InChIKeyKXOLZUSOCNKFCX-WLTNIFSVSA-N
XLogP17.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.48
LogP ≤ 517.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(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
(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 88798870
dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
CID 166163644
(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114
3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
CID 164507899
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid (CID 88721954) is (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid is CCCCCCCCCCCCCCCC[C@@H](CSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid?
The InChIKey is KXOLZUSOCNKFCX-WLTNIFSVSA-N. The full InChI is InChI=1S/C53H103NO5S/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-49(59-52(56)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)47-60-48-50(53(57)58)54-51(55)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H,54,55)(H,57,58)/t49-,50-/m0/s1.
What are the key properties of (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid?
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid has a molecular weight of 866.48 g/mol, XLogP of 17.03, 50 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid is sourced from PubChem (CID 88721954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).