S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate

C24H42N2O5S — CID 10412451

IUPACS-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate
SMILESCCCCCCCCC=C=CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
InChIInChI=1S/C24H42N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-21(29)32-18-17-25-20(28)15-16-26-23(31)22(30)24(2,3)19-27/h11,13,22,27,30H,4-10,14-19H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyKCKFAFAPPVEIIB-UHFFFAOYSA-N
MW470.68 g/mol
LogP3.10
Rot. Bonds18

About S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate

S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate (PubChem CID 10412451) has the molecular formula C24H42N2O5S and a molecular weight of 470.68 g/mol. Its IUPAC name is S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate.

Molecular Properties

Compound NameS-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate
PubChem CID10412451
Molecular FormulaC24H42N2O5S
Molecular Weight470.68 g/mol
Exact Mass470.28
IUPAC NameS-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate
SMILESCCCCCCCCC=C=CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
InChIInChI=1S/C24H42N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-21(29)32-18-17-25-20(28)15-16-26-23(31)22(30)24(2,3)19-27/h11,13,22,27,30H,4-10,14-19H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyKCKFAFAPPVEIIB-UHFFFAOYSA-N
XLogP3.10
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
CID 146597968
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate
CID 87899503
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate
CID 162512941
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate
CID 164888875
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinic acid
CID 46937147
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetradecanoylsulfanylethylamino)propyl]amino]butyl] phosphate
CID 119058171
[(3R)-4-[[3-(2-dodecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
CID 119058168
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate?
The IUPAC name of S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate (CID 10412451) is S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate.
What is the SMILES notation for S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate?
The canonical SMILES for S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate is CCCCCCCCC=C=CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO.
What is the InChIKey of S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate?
The InChIKey is KCKFAFAPPVEIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-21(29)32-18-17-25-20(28)15-16-26-23(31)22(30)24(2,3)19-27/h11,13,22,27,30H,4-10,14-19H2,1-3H3,(H,25,28)(H,26,31).
What are the key properties of S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate?
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate has a molecular weight of 470.68 g/mol, XLogP of 3.10, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate is sourced from PubChem (CID 10412451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).