S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate

C13H23N3O5S — CID 166766246

IUPACS-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate
SMILESCSC(=O)CNC(=O)CNC(=O)CNC(=O)COCC(C)C
InChIInChI=1S/C13H23N3O5S/c1-9(2)7-21-8-12(19)15-5-10(17)14-4-11(18)16-6-13(20)22-3/h9H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)
InChIKeyIAKFBQRTWFVCTM-UHFFFAOYSA-N
MW333.41 g/mol
LogP-1.10
Rot. Bonds10

About S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate

S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate (PubChem CID 166766246) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate
PubChem CID166766246
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC NameS-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate
SMILESCSC(=O)CNC(=O)CNC(=O)CNC(=O)COCC(C)C
InChIInChI=1S/C13H23N3O5S/c1-9(2)7-21-8-12(19)15-5-10(17)14-4-11(18)16-6-13(20)22-3/h9H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)
InChIKeyIAKFBQRTWFVCTM-UHFFFAOYSA-N
XLogP-1.10
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate?
The IUPAC name of S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate (CID 166766246) is S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate.
What is the SMILES notation for S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate?
The canonical SMILES for S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate is CSC(=O)CNC(=O)CNC(=O)CNC(=O)COCC(C)C.
What is the InChIKey of S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate?
The InChIKey is IAKFBQRTWFVCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-9(2)7-21-8-12(19)15-5-10(17)14-4-11(18)16-6-13(20)22-3/h9H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H,16,18).
What are the key properties of S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate?
S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate has a molecular weight of 333.41 g/mol, XLogP of -1.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[[2-[[2-[[2-(2-methylpropoxy)acetyl]amino]acetyl]amino]acetyl]amino]ethanethioate is sourced from PubChem (CID 166766246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).