S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate

C13H24N2O4S — CID 134225112

IUPACS-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)CC(C)(C)CO
InChIInChI=1S/C13H24N2O4S/c1-10(17)20-7-6-15-11(18)4-5-14-12(19)8-13(2,3)9-16/h16H,4-9H2,1-3H3,(H,14,19)(H,15,18)
InChIKeyJIMQVBIFOIHZPI-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.30
Rot. Bonds9

About S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate

S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate (PubChem CID 134225112) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate
PubChem CID134225112
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC NameS-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)CC(C)(C)CO
InChIInChI=1S/C13H24N2O4S/c1-10(17)20-7-6-15-11(18)4-5-14-12(19)8-13(2,3)9-16/h16H,4-9H2,1-3H3,(H,14,19)(H,15,18)
InChIKeyJIMQVBIFOIHZPI-UHFFFAOYSA-N
XLogP0.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.30
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'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate?
The IUPAC name of S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate (CID 134225112) is S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate is CC(=O)SCCNC(=O)CCNC(=O)CC(C)(C)CO.
What is the InChIKey of S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate?
The InChIKey is JIMQVBIFOIHZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-10(17)20-7-6-15-11(18)4-5-14-12(19)8-13(2,3)9-16/h16H,4-9H2,1-3H3,(H,14,19)(H,15,18).
What are the key properties of S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate?
S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate has a molecular weight of 304.41 g/mol, XLogP of 0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] ethanethioate is sourced from PubChem (CID 134225112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).