(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid

C24H47NO5S — CID 22826128

IUPAC(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](O)CO)C(=O)O
InChIInChI=1S/C24H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-22(24(29)30)20-31-19-21(27)18-26/h21-22,26-27H,2-20H2,1H3,(H,25,28)(H,29,30)/t21-,22+/m1/s1
InChIKeyAFIMQTHHNFFBMC-YADHBBJMSA-N
MW461.71 g/mol
LogP4.90
Rot. Bonds23

About (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid

(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid (PubChem CID 22826128) has the molecular formula C24H47NO5S and a molecular weight of 461.71 g/mol. Its IUPAC name is (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
PubChem CID22826128
Molecular FormulaC24H47NO5S
Molecular Weight461.71 g/mol
Exact Mass461.32
IUPAC Name(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](O)CO)C(=O)O
InChIInChI=1S/C24H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-22(24(29)30)20-31-19-21(27)18-26/h21-22,26-27H,2-20H2,1H3,(H,25,28)(H,29,30)/t21-,22+/m1/s1
InChIKeyAFIMQTHHNFFBMC-YADHBBJMSA-N
XLogP4.90
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.71
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114
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
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate
CID 70611748
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
CID 88721954
(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid
CID 56622923
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
(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
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid (CID 22826128) is (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](O)CO)C(=O)O.
What is the InChIKey of (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid?
The InChIKey is AFIMQTHHNFFBMC-YADHBBJMSA-N. The full InChI is InChI=1S/C24H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-22(24(29)30)20-31-19-21(27)18-26/h21-22,26-27H,2-20H2,1H3,(H,25,28)(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid?
(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid has a molecular weight of 461.71 g/mol, XLogP of 4.90, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid is sourced from PubChem (CID 22826128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).