2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid

C11H17NO5S2 — CID 143799212

IUPAC2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid
SMILESC=C(C)C(=O)OCCSSCCC(=O)NCC(=O)O
InChIInChI=1S/C11H17NO5S2/c1-8(2)11(16)17-4-6-19-18-5-3-9(13)12-7-10(14)15/h1,3-7H2,2H3,(H,12,13)(H,14,15)
InChIKeySNDKUBCWFXBLMT-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.08
Rot. Bonds10

About 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid

2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid (PubChem CID 143799212) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid
PubChem CID143799212
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid
SMILESC=C(C)C(=O)OCCSSCCC(=O)NCC(=O)O
InChIInChI=1S/C11H17NO5S2/c1-8(2)11(16)17-4-6-19-18-5-3-9(13)12-7-10(14)15/h1,3-7H2,2H3,(H,12,13)(H,14,15)
InChIKeySNDKUBCWFXBLMT-UHFFFAOYSA-N
XLogP1.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid (CID 143799212) is 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid is C=C(C)C(=O)OCCSSCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid?
The InChIKey is SNDKUBCWFXBLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c1-8(2)11(16)17-4-6-19-18-5-3-9(13)12-7-10(14)15/h1,3-7H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid?
2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 1.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid is sourced from PubChem (CID 143799212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).