2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid

C10H16N2O4S — CID 62676755

IUPAC2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESCC(CNC(=O)CCN1CCSC1=O)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-7(9(14)15)6-11-8(13)2-3-12-4-5-17-10(12)16/h7H,2-6H2,1H3,(H,11,13)(H,14,15)
InChIKeyBTZPPRSOMQOZGR-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.38
Rot. Bonds6

About 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid

2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (PubChem CID 62676755) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
PubChem CID62676755
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESCC(CNC(=O)CCN1CCSC1=O)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-7(9(14)15)6-11-8(13)2-3-12-4-5-17-10(12)16/h7H,2-6H2,1H3,(H,11,13)(H,14,15)
InChIKeyBTZPPRSOMQOZGR-UHFFFAOYSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (CID 62676755) is 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is CC(CNC(=O)CCN1CCSC1=O)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The InChIKey is BTZPPRSOMQOZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-7(9(14)15)6-11-8(13)2-3-12-4-5-17-10(12)16/h7H,2-6H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 62676755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).