2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid

C10H18N2O3S3 — CID 14540257

IUPAC2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid
SMILESCCN(CC)C(=S)SSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H18N2O3S3/c1-4-12(5-2)10(16)18-17-6-8(9(14)15)11-7(3)13/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyDNPJGGSXWGXWRH-UHFFFAOYSA-N
MW310.47 g/mol
LogP1.58
Rot. Bonds7

About 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid

2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid (PubChem CID 14540257) has the molecular formula C10H18N2O3S3 and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid
PubChem CID14540257
Molecular FormulaC10H18N2O3S3
Molecular Weight310.47 g/mol
Exact Mass310.05
IUPAC Name2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid
SMILESCCN(CC)C(=S)SSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H18N2O3S3/c1-4-12(5-2)10(16)18-17-6-8(9(14)15)11-7(3)13/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyDNPJGGSXWGXWRH-UHFFFAOYSA-N
XLogP1.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
CID 170171957
CID 170171957
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
(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
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid (CID 14540257) is 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid is CCN(CC)C(=S)SSCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid?
The InChIKey is DNPJGGSXWGXWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S3/c1-4-12(5-2)10(16)18-17-6-8(9(14)15)11-7(3)13/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid?
2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid has a molecular weight of 310.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(diethylcarbamothioyldisulfanyl)propanoic acid is sourced from PubChem (CID 14540257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).