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

C22H43NO5S — CID 22826114

IUPAC(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](O)CO)C(=O)O
InChIInChI=1S/C22H43NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)23-20(22(27)28)18-29-17-19(25)16-24/h19-20,24-25H,2-18H2,1H3,(H,23,26)(H,27,28)/t19-,20-/m1/s1
InChIKeyCGRGRECYWNPZDJ-WOJBJXKFSA-N
MW433.66 g/mol
LogP4.12
Rot. Bonds21

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

(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid (PubChem CID 22826114) has the molecular formula C22H43NO5S and a molecular weight of 433.66 g/mol. Its IUPAC name is (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
PubChem CID22826114
Molecular FormulaC22H43NO5S
Molecular Weight433.66 g/mol
Exact Mass433.29
IUPAC Name(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](O)CO)C(=O)O
InChIInChI=1S/C22H43NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)23-20(22(27)28)18-29-17-19(25)16-24/h19-20,24-25H,2-18H2,1H3,(H,23,26)(H,27,28)/t19-,20-/m1/s1
InChIKeyCGRGRECYWNPZDJ-WOJBJXKFSA-N
XLogP4.12
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.66
LogP ≤ 54.12
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

(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
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
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid (CID 22826114) is (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](O)CO)C(=O)O.
What is the InChIKey of (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The InChIKey is CGRGRECYWNPZDJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H43NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)23-20(22(27)28)18-29-17-19(25)16-24/h19-20,24-25H,2-18H2,1H3,(H,23,26)(H,27,28)/t19-,20-/m1/s1.
What are the key properties of (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid has a molecular weight of 433.66 g/mol, XLogP of 4.12, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 22826114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).