methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate

C13H23NO3S2 — CID 54752581

IUPACmethyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate
SMILESCCCSS/C=C/C(=O)NCCCCCC(=O)OC
InChIInChI=1S/C13H23NO3S2/c1-3-10-18-19-11-8-12(15)14-9-6-4-5-7-13(16)17-2/h8,11H,3-7,9-10H2,1-2H3,(H,14,15)/b11-8+
InChIKeyLLJZPEYUFJFTON-DHZHZOJOSA-N
MW305.46 g/mol
LogP3.14
Rot. Bonds11

About methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate

methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate (PubChem CID 54752581) has the molecular formula C13H23NO3S2 and a molecular weight of 305.46 g/mol. Its IUPAC name is methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate
PubChem CID54752581
Molecular FormulaC13H23NO3S2
Molecular Weight305.46 g/mol
Exact Mass305.11
IUPAC Namemethyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate
SMILESCCCSS/C=C/C(=O)NCCCCCC(=O)OC
InChIInChI=1S/C13H23NO3S2/c1-3-10-18-19-11-8-12(15)14-9-6-4-5-7-13(16)17-2/h8,11H,3-7,9-10H2,1-2H3,(H,14,15)/b11-8+
InChIKeyLLJZPEYUFJFTON-DHZHZOJOSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate (CID 54752581) is methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate is CCCSS/C=C/C(=O)NCCCCCC(=O)OC.
What is the InChIKey of methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate?
The InChIKey is LLJZPEYUFJFTON-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H23NO3S2/c1-3-10-18-19-11-8-12(15)14-9-6-4-5-7-13(16)17-2/h8,11H,3-7,9-10H2,1-2H3,(H,14,15)/b11-8+.
What are the key properties of methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate?
methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate has a molecular weight of 305.46 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 54752581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).