methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate

C9H15NO4S — CID 89220958

IUPACmethyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)C(=O)CSC
InChIInChI=1S/C9H15NO4S/c1-14-8(12)4-3-5-10-9(13)7(11)6-15-2/h3-6H2,1-2H3,(H,10,13)
InChIKeyJFZGMCBSYWGLQI-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.01
Rot. Bonds7

About methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate

methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate (PubChem CID 89220958) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate
PubChem CID89220958
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Namemethyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)C(=O)CSC
InChIInChI=1S/C9H15NO4S/c1-14-8(12)4-3-5-10-9(13)7(11)6-15-2/h3-6H2,1-2H3,(H,10,13)
InChIKeyJFZGMCBSYWGLQI-UHFFFAOYSA-N
XLogP-0.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate?
The IUPAC name of methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate (CID 89220958) is methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate is COC(=O)CCCNC(=O)C(=O)CSC.
What is the InChIKey of methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate?
The InChIKey is JFZGMCBSYWGLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-14-8(12)4-3-5-10-9(13)7(11)6-15-2/h3-6H2,1-2H3,(H,10,13).
What are the key properties of methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate?
methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate has a molecular weight of 233.29 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate is sourced from PubChem (CID 89220958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).