methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate

C9H18N2O3S — CID 119320170

IUPACmethyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)CCCN
InChIInChI=1S/C9H18N2O3S/c1-14-9(13)7-15-6-5-11-8(12)3-2-4-10/h2-7,10H2,1H3,(H,11,12)
InChIKeyCXCOQFHVDACELQ-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.25
Rot. Bonds8

About methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate

methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate (PubChem CID 119320170) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate
PubChem CID119320170
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)CCCN
InChIInChI=1S/C9H18N2O3S/c1-14-9(13)7-15-6-5-11-8(12)3-2-4-10/h2-7,10H2,1H3,(H,11,12)
InChIKeyCXCOQFHVDACELQ-UHFFFAOYSA-N
XLogP-0.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate (CID 119320170) is methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate is COC(=O)CSCCNC(=O)CCCN.
What is the InChIKey of methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate?
The InChIKey is CXCOQFHVDACELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-14-9(13)7-15-6-5-11-8(12)3-2-4-10/h2-7,10H2,1H3,(H,11,12).
What are the key properties of methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate?
methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate has a molecular weight of 234.32 g/mol, XLogP of -0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate is sourced from PubChem (CID 119320170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).