3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid

C8H13NO3S2 — CID 86146383

IUPAC3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid
SMILESC=CC(=O)NCCSSCCC(=O)O
InChIInChI=1S/C8H13NO3S2/c1-2-7(10)9-4-6-14-13-5-3-8(11)12/h2H,1,3-6H2,(H,9,10)(H,11,12)
InChIKeyIAAKFIFZAHXMLK-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.14
Rot. Bonds8

About 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid

3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid (PubChem CID 86146383) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid
PubChem CID86146383
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid
SMILESC=CC(=O)NCCSSCCC(=O)O
InChIInChI=1S/C8H13NO3S2/c1-2-7(10)9-4-6-14-13-5-3-8(11)12/h2H,1,3-6H2,(H,9,10)(H,11,12)
InChIKeyIAAKFIFZAHXMLK-UHFFFAOYSA-N
XLogP1.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 58570202
N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide
CID 163682413
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
CID 131887558
CID 131887558
N'-[2-[2-(2-prop-2-enoylhydrazinyl)ethyldisulfanyl]ethyl]prop-2-enehydrazide
CID 175905331
N-(2-ethylsulfanylethyl)prop-2-enamide
CID 54468890
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
3-(prop-2-enoylamino)propanoyl iodide
CID 178000276
molecular hydrogen;N-propylprop-2-enamide
CID 153372503
N-(2-prop-2-ynylsulfanylethyl)prop-2-enamide
CID 106427081
2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 159018116

Frequently Asked Questions

What is the IUPAC name of 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid (CID 86146383) is 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid is C=CC(=O)NCCSSCCC(=O)O.
What is the InChIKey of 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid?
The InChIKey is IAAKFIFZAHXMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-2-7(10)9-4-6-14-13-5-3-8(11)12/h2H,1,3-6H2,(H,9,10)(H,11,12).
What are the key properties of 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid?
3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 86146383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).