S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate

C19H33NO4S — CID 101110014

IUPACS-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate
SMILESCCCCCCCC(=O)NCCSC(=O)C#CCC[C@H](O)C[C@H](C)O
InChIInChI=1S/C19H33NO4S/c1-3-4-5-6-7-11-18(23)20-13-14-25-19(24)12-9-8-10-17(22)15-16(2)21/h16-17,21-22H,3-8,10-11,13-15H2,1-2H3,(H,20,23)/t16-,17-/m0/s1
InChIKeyZOIJGWRKDXDTEN-IRXDYDNUSA-N
MW371.54 g/mol
LogP2.64
Rot. Bonds13

About S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate

S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate (PubChem CID 101110014) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate.

Molecular Properties

Compound NameS-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate
PubChem CID101110014
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC NameS-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate
SMILESCCCCCCCC(=O)NCCSC(=O)C#CCC[C@H](O)C[C@H](C)O
InChIInChI=1S/C19H33NO4S/c1-3-4-5-6-7-11-18(23)20-13-14-25-19(24)12-9-8-10-17(22)15-16(2)21/h16-17,21-22H,3-8,10-11,13-15H2,1-2H3,(H,20,23)/t16-,17-/m0/s1
InChIKeyZOIJGWRKDXDTEN-IRXDYDNUSA-N
XLogP2.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
CID 142008984
S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate
CID 101110011
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate
CID 164888875
N-(4,4-dihydroxybutyl)decanamide
CID 163472337
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
CID 18339007
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-(3-ethylsulfanylpropyl)octadecanamide
CID 140994811
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-(3-hydroxy-4-methoxybutyl)octanamide
CID 103877091
N-(3-hydroxy-4-methoxybutyl)dodecanamide
CID 103876970
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405

Frequently Asked Questions

What is the IUPAC name of S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate?
The IUPAC name of S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate (CID 101110014) is S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate.
What is the SMILES notation for S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate?
The canonical SMILES for S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate is CCCCCCCC(=O)NCCSC(=O)C#CCC[C@H](O)C[C@H](C)O.
What is the InChIKey of S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate?
The InChIKey is ZOIJGWRKDXDTEN-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H33NO4S/c1-3-4-5-6-7-11-18(23)20-13-14-25-19(24)12-9-8-10-17(22)15-16(2)21/h16-17,21-22H,3-8,10-11,13-15H2,1-2H3,(H,20,23)/t16-,17-/m0/s1.
What are the key properties of S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate?
S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate has a molecular weight of 371.54 g/mol, XLogP of 2.64, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate is sourced from PubChem (CID 101110014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).