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

C13H24N2O4S — CID 154815635

IUPACS-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
InChIInChI=1S/C13H24N2O4S/c1-9(16)20-8-7-14-10(17)5-6-15-12(19)11(18)13(2,3)4/h11,18H,5-8H2,1-4H3,(H,14,17)(H,15,19)/t11-/m0/s1
InChIKeyFUWDOWBZERSXSN-NSHDSACASA-N
MW304.41 g/mol
LogP0.30
Rot. Bonds7

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

S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate (PubChem CID 154815635) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
PubChem CID154815635
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC NameS-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
InChIInChI=1S/C13H24N2O4S/c1-9(16)20-8-7-14-10(17)5-6-15-12(19)11(18)13(2,3)4/h11,18H,5-8H2,1-4H3,(H,14,17)(H,15,19)/t11-/m0/s1
InChIKeyFUWDOWBZERSXSN-NSHDSACASA-N
XLogP0.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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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Related Compounds

Pantetheine
CID 439322
Pantethein
CID 479
S-ethylpantetheine
CID 25172003
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-(3-methylsulfanylpropylamino)-3-oxopropyl]butanamide
CID 25172005
S-acetyl-4'-phosphopantetheine
CID 25203813
S-acetylphosphopantotheine
CID 3295460
S-Acetylphosphopantetheine
CID 440096
(2R)-N-[4-(2-ethylsulfanylethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25169724
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-(3-methylsulfanylpropylamino)-4-oxobutyl]butanamide
CID 25169726
(2R)-N-[2-(2-ethylsulfanylethylamino)-2-oxoethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25171165
CID 90471670
CID 90471670
S-acetylphosphopantotheine(2-)
CID 45266684

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate?
The IUPAC name of S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate (CID 154815635) is S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate is CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C.
What is the InChIKey of S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate?
The InChIKey is FUWDOWBZERSXSN-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-9(16)20-8-7-14-10(17)5-6-15-12(19)11(18)13(2,3)4/h11,18H,5-8H2,1-4H3,(H,14,17)(H,15,19)/t11-/m0/s1.
What are the key properties of S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate?
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate has a molecular weight of 304.41 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate is sourced from PubChem (CID 154815635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).