octyl 2-acetamido-3-sulfanylpropanoate

C13H25NO3S — CID 75292998

IUPACoctyl 2-acetamido-3-sulfanylpropanoate
SMILESCCCCCCCCOC(=O)C(CS)NC(C)=O
InChIInChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-17-13(16)12(10-18)14-11(2)15/h12,18H,3-10H2,1-2H3,(H,14,15)
InChIKeyWSGIOPDGSKCXLX-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.32
Rot. Bonds10

About octyl 2-acetamido-3-sulfanylpropanoate

octyl 2-acetamido-3-sulfanylpropanoate (PubChem CID 75292998) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is octyl 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Nameoctyl 2-acetamido-3-sulfanylpropanoate
PubChem CID75292998
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nameoctyl 2-acetamido-3-sulfanylpropanoate
SMILESCCCCCCCCOC(=O)C(CS)NC(C)=O
InChIInChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-17-13(16)12(10-18)14-11(2)15/h12,18H,3-10H2,1-2H3,(H,14,15)
InChIKeyWSGIOPDGSKCXLX-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate
CID 87067717
dodecyl (2R)-2-acetamido-3-selanylpropanoate
CID 154057509
tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate
CID 87068792
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775731
decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate
CID 139699102
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080
2-trimethoxysilylethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 90763900
butylcarbamoyl 2-acetamido-3-sulfanylpropanoate
CID 53436185
3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775756
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
butyl 2-acetamido-6-aminohexanoate
CID 527831

Frequently Asked Questions

What is the IUPAC name of octyl 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of octyl 2-acetamido-3-sulfanylpropanoate (CID 75292998) is octyl 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for octyl 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for octyl 2-acetamido-3-sulfanylpropanoate is CCCCCCCCOC(=O)C(CS)NC(C)=O.
What is the InChIKey of octyl 2-acetamido-3-sulfanylpropanoate?
The InChIKey is WSGIOPDGSKCXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-17-13(16)12(10-18)14-11(2)15/h12,18H,3-10H2,1-2H3,(H,14,15).
What are the key properties of octyl 2-acetamido-3-sulfanylpropanoate?
octyl 2-acetamido-3-sulfanylpropanoate has a molecular weight of 275.41 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 75292998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).