4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate

C10H20N2O4S — CID 155066433

IUPAC4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate
SMILESCSOC(=O)CN(C)CCC(C)OC(=O)CN
InChIInChI=1S/C10H20N2O4S/c1-8(15-9(13)6-11)4-5-12(2)7-10(14)16-17-3/h8H,4-7,11H2,1-3H3
InChIKeySIMNKJMJROWEKW-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.02
Rot. Bonds8

About 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate

4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate (PubChem CID 155066433) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate.

Molecular Properties

Compound Name4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate
PubChem CID155066433
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate
SMILESCSOC(=O)CN(C)CCC(C)OC(=O)CN
InChIInChI=1S/C10H20N2O4S/c1-8(15-9(13)6-11)4-5-12(2)7-10(14)16-17-3/h8H,4-7,11H2,1-3H3
InChIKeySIMNKJMJROWEKW-UHFFFAOYSA-N
XLogP0.02
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate?
The IUPAC name of 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate (CID 155066433) is 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate.
What is the SMILES notation for 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate?
The canonical SMILES for 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate is CSOC(=O)CN(C)CCC(C)OC(=O)CN.
What is the InChIKey of 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate?
The InChIKey is SIMNKJMJROWEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-8(15-9(13)6-11)4-5-12(2)7-10(14)16-17-3/h8H,4-7,11H2,1-3H3.
What are the key properties of 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate?
4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate has a molecular weight of 264.35 g/mol, XLogP of 0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methylsulfanyloxy-2-oxoethyl)amino]butan-2-yl 2-aminoacetate is sourced from PubChem (CID 155066433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).