methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate

C12H22N2O4S — CID 43423628

IUPACmethyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCSCC(N)=O
InChIInChI=1S/C12H22N2O4S/c1-18-12(17)5-3-2-4-7-14-11(16)6-8-19-9-10(13)15/h2-9H2,1H3,(H2,13,15)(H,14,16)
InChIKeyIKCPEPQRTLQZSU-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.44
Rot. Bonds11

About methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate

methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate (PubChem CID 43423628) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate
PubChem CID43423628
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Namemethyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCSCC(N)=O
InChIInChI=1S/C12H22N2O4S/c1-18-12(17)5-3-2-4-7-14-11(16)6-8-19-9-10(13)15/h2-9H2,1H3,(H2,13,15)(H,14,16)
InChIKeyIKCPEPQRTLQZSU-UHFFFAOYSA-N
XLogP0.44
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.44
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 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate?
The IUPAC name of methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate (CID 43423628) is methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate?
The canonical SMILES for methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCSCC(N)=O.
What is the InChIKey of methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate?
The InChIKey is IKCPEPQRTLQZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-12(17)5-3-2-4-7-14-11(16)6-8-19-9-10(13)15/h2-9H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate?
methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate has a molecular weight of 290.38 g/mol, XLogP of 0.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoate is sourced from PubChem (CID 43423628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).