methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate

C7H13NO5S — CID 87074616

IUPACmethyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C7H13NO5S/c1-8(14(3,11)12)5-6(9)4-7(10)13-2/h4-5H2,1-3H3
InChIKeyVKHVLFKTSZBRNI-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.99
Rot. Bonds5

About methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate

methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate (PubChem CID 87074616) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate
PubChem CID87074616
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Namemethyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C7H13NO5S/c1-8(14(3,11)12)5-6(9)4-7(10)13-2/h4-5H2,1-3H3
InChIKeyVKHVLFKTSZBRNI-UHFFFAOYSA-N
XLogP-0.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate?
The IUPAC name of methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate (CID 87074616) is methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate?
The canonical SMILES for methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate is COC(=O)CC(=O)CN(C)S(C)(=O)=O.
What is the InChIKey of methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate?
The InChIKey is VKHVLFKTSZBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-8(14(3,11)12)5-6(9)4-7(10)13-2/h4-5H2,1-3H3.
What are the key properties of methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate?
methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate has a molecular weight of 223.25 g/mol, XLogP of -0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(methylsulfonyl)amino]-3-oxobutanoate is sourced from PubChem (CID 87074616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).