N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide

C13H26N2O3S — CID 137383422

IUPACN-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide
SMILESCCSCCC(=O)NCCNC(=O)CC(C)(C)CO
InChIInChI=1S/C13H26N2O3S/c1-4-19-8-5-11(17)14-6-7-15-12(18)9-13(2,3)10-16/h16H,4-10H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyQHAXREYIMVMNFI-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.77
Rot. Bonds10

About N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide

N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide (PubChem CID 137383422) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide
PubChem CID137383422
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC NameN-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide
SMILESCCSCCC(=O)NCCNC(=O)CC(C)(C)CO
InChIInChI=1S/C13H26N2O3S/c1-4-19-8-5-11(17)14-6-7-15-12(18)9-13(2,3)10-16/h16H,4-10H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyQHAXREYIMVMNFI-UHFFFAOYSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide (CID 137383422) is N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide is CCSCCC(=O)NCCNC(=O)CC(C)(C)CO.
What is the InChIKey of N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide?
The InChIKey is QHAXREYIMVMNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-4-19-8-5-11(17)14-6-7-15-12(18)9-13(2,3)10-16/h16H,4-10H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide?
N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide has a molecular weight of 290.43 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 137383422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).