methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate

C7H15NO4S2 — CID 63659774

IUPACmethyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate
SMILESCOC(=O)C(N)CSCCS(C)(=O)=O
InChIInChI=1S/C7H15NO4S2/c1-12-7(9)6(8)5-13-3-4-14(2,10)11/h6H,3-5,8H2,1-2H3
InChIKeyYGNMJCLPCDGYBE-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.74
Rot. Bonds6

About methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate

methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate (PubChem CID 63659774) has the molecular formula C7H15NO4S2 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate
PubChem CID63659774
Molecular FormulaC7H15NO4S2
Molecular Weight241.33 g/mol
Exact Mass241.04
IUPAC Namemethyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate
SMILESCOC(=O)C(N)CSCCS(C)(=O)=O
InChIInChI=1S/C7H15NO4S2/c1-12-7(9)6(8)5-13-3-4-14(2,10)11/h6H,3-5,8H2,1-2H3
InChIKeyYGNMJCLPCDGYBE-UHFFFAOYSA-N
XLogP-0.74
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate?
The IUPAC name of methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate (CID 63659774) is methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate is COC(=O)C(N)CSCCS(C)(=O)=O.
What is the InChIKey of methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate?
The InChIKey is YGNMJCLPCDGYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S2/c1-12-7(9)6(8)5-13-3-4-14(2,10)11/h6H,3-5,8H2,1-2H3.
What are the key properties of methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate?
methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate has a molecular weight of 241.33 g/mol, XLogP of -0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate is sourced from PubChem (CID 63659774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).