S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate

C9H18N2O2S — CID 24843045

IUPACS-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCNC(=O)CN
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)8(13)14-5-4-11-7(12)6-10/h4-6,10H2,1-3H3,(H,11,12)
InChIKeyBFGHLKSFTWXETE-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.37
Rot. Bonds4

About S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate

S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate (PubChem CID 24843045) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate
PubChem CID24843045
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameS-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCNC(=O)CN
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)8(13)14-5-4-11-7(12)6-10/h4-6,10H2,1-3H3,(H,11,12)
InChIKeyBFGHLKSFTWXETE-UHFFFAOYSA-N
XLogP0.37
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate (CID 24843045) is S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCNC(=O)CN.
What is the InChIKey of S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is BFGHLKSFTWXETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(2,3)8(13)14-5-4-11-7(12)6-10/h4-6,10H2,1-3H3,(H,11,12).
What are the key properties of S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate?
S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 218.32 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 24843045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).