methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate

C8H12N2O4S — CID 99737774

IUPACmethyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
SMILESCOC(=O)[C@@H](N)[C@H](C)N1C(=O)CSC1=O
InChIInChI=1S/C8H12N2O4S/c1-4(6(9)7(12)14-2)10-5(11)3-15-8(10)13/h4,6H,3,9H2,1-2H3/t4-,6-/m0/s1
InChIKeyYIWYTWZBMLKXBS-NJGYIYPDSA-N
MW232.26 g/mol
LogP-0.43
Rot. Bonds3

About methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate

methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate (PubChem CID 99737774) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
PubChem CID99737774
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Namemethyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
SMILESCOC(=O)[C@@H](N)[C@H](C)N1C(=O)CSC1=O
InChIInChI=1S/C8H12N2O4S/c1-4(6(9)7(12)14-2)10-5(11)3-15-8(10)13/h4,6H,3,9H2,1-2H3/t4-,6-/m0/s1
InChIKeyYIWYTWZBMLKXBS-NJGYIYPDSA-N
XLogP-0.43
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The IUPAC name of methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate (CID 99737774) is methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate.
What is the SMILES notation for methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The canonical SMILES for methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate is COC(=O)[C@@H](N)[C@H](C)N1C(=O)CSC1=O.
What is the InChIKey of methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The InChIKey is YIWYTWZBMLKXBS-NJGYIYPDSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-4(6(9)7(12)14-2)10-5(11)3-15-8(10)13/h4,6H,3,9H2,1-2H3/t4-,6-/m0/s1.
What are the key properties of methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate has a molecular weight of 232.26 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate is sourced from PubChem (CID 99737774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).