methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate

C11H19NO4S — CID 129026251

IUPACmethyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
SMILESCCC(C)C(=O)NCCSC(=O)CC(=O)OC
InChIInChI=1S/C11H19NO4S/c1-4-8(2)11(15)12-5-6-17-10(14)7-9(13)16-3/h8H,4-7H2,1-3H3,(H,12,15)
InChIKeyKOCKMSIUUWWCHF-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.97
Rot. Bonds7

About methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate

methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate (PubChem CID 129026251) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
PubChem CID129026251
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Namemethyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
SMILESCCC(C)C(=O)NCCSC(=O)CC(=O)OC
InChIInChI=1S/C11H19NO4S/c1-4-8(2)11(15)12-5-6-17-10(14)7-9(13)16-3/h8H,4-7H2,1-3H3,(H,12,15)
InChIKeyKOCKMSIUUWWCHF-UHFFFAOYSA-N
XLogP0.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate (CID 129026251) is methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate is CCC(C)C(=O)NCCSC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate?
The InChIKey is KOCKMSIUUWWCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-4-8(2)11(15)12-5-6-17-10(14)7-9(13)16-3/h8H,4-7H2,1-3H3,(H,12,15).
What are the key properties of methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate?
methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate has a molecular weight of 261.34 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate is sourced from PubChem (CID 129026251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).