3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid

C25H49NO5S — CID 22418622

IUPAC3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(O)CSCCC(=O)O
InChIInChI=1S/C25H49NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-25(30)31-21-23(27)22-32-20-18-24(28)29/h23,27H,2-22H2,1H3,(H,26,30)(H,28,29)
InChIKeyADLMLDJHDMSODE-UHFFFAOYSA-N
MW475.74 g/mol
LogP6.54
Rot. Bonds24

About 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid

3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid (PubChem CID 22418622) has the molecular formula C25H49NO5S and a molecular weight of 475.74 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid
PubChem CID22418622
Molecular FormulaC25H49NO5S
Molecular Weight475.74 g/mol
Exact Mass475.33
IUPAC Name3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(O)CSCCC(=O)O
InChIInChI=1S/C25H49NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-25(30)31-21-23(27)22-32-20-18-24(28)29/h23,27H,2-22H2,1H3,(H,26,30)(H,28,29)
InChIKeyADLMLDJHDMSODE-UHFFFAOYSA-N
XLogP6.54
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.74
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 129089614
3-(2,3-dihydroxypropoxycarbonylamino)propanoic acid
CID 155479234
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid (CID 22418622) is 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid is CCCCCCCCCCCCCCCCCCNC(=O)OCC(O)CSCCC(=O)O.
What is the InChIKey of 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid?
The InChIKey is ADLMLDJHDMSODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-25(30)31-21-23(27)22-32-20-18-24(28)29/h23,27H,2-22H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid?
3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid has a molecular weight of 475.74 g/mol, XLogP of 6.54, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(octadecylcarbamoyloxy)propyl]sulfanylpropanoic acid is sourced from PubChem (CID 22418622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).