ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate

C11H16N2O5S2 — CID 118067296

IUPACethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)C1CSC(=O)N1)NC(C)=O
InChIInChI=1S/C11H16N2O5S2/c1-3-18-9(15)7(12-6(2)14)4-19-10(16)8-5-20-11(17)13-8/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)/t7-,8?/m0/s1
InChIKeyKXCAVJHPOSMYJG-JAMMHHFISA-N
MW320.39 g/mol
LogP0.14
Rot. Bonds6

About ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate

ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate (PubChem CID 118067296) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate
PubChem CID118067296
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Nameethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)C1CSC(=O)N1)NC(C)=O
InChIInChI=1S/C11H16N2O5S2/c1-3-18-9(15)7(12-6(2)14)4-19-10(16)8-5-20-11(17)13-8/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)/t7-,8?/m0/s1
InChIKeyKXCAVJHPOSMYJG-JAMMHHFISA-N
XLogP0.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid
CID 118062157
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
N-[(2S)-1-hydroxybutan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 104981103
ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 43623145
methyl 2-methyl-3-[methyl-(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoate
CID 55008549
ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate
CID 118369927
propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
CID 177062957

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate (CID 118067296) is ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate is CCOC(=O)[C@H](CSC(=O)C1CSC(=O)N1)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate?
The InChIKey is KXCAVJHPOSMYJG-JAMMHHFISA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-3-18-9(15)7(12-6(2)14)4-19-10(16)8-5-20-11(17)13-8/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)/t7-,8?/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate?
ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate has a molecular weight of 320.39 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate is sourced from PubChem (CID 118067296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).