2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid

C8H13NO3S2 — CID 25124818

IUPAC2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
SMILESC=CCSSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO3S2/c1-3-4-13-14-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyKWNVOAGGHORSLF-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.14
Rot. Bonds7

About 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid

2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid (PubChem CID 25124818) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
PubChem CID25124818
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
SMILESC=CCSSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO3S2/c1-3-4-13-14-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyKWNVOAGGHORSLF-UHFFFAOYSA-N
XLogP1.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
CID 170171957
CID 170171957
(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 57369309
2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
CID 71333289
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid
CID 91012731

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid (CID 25124818) is 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid is C=CCSSCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid?
The InChIKey is KWNVOAGGHORSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-3-4-13-14-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid?
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid is sourced from PubChem (CID 25124818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).