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

C10H16N2O4S — CID 55096576

IUPAC2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCN1CCSC1=O
InChIInChI=1S/C10H16N2O4S/c1-7(9(14)15)11(2)8(13)3-4-12-5-6-17-10(12)16/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyQMKZYKOBXSFUCU-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.48
Rot. Bonds5

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

2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid (PubChem CID 55096576) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
PubChem CID55096576
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCN1CCSC1=O
InChIInChI=1S/C10H16N2O4S/c1-7(9(14)15)11(2)8(13)3-4-12-5-6-17-10(12)16/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyQMKZYKOBXSFUCU-UHFFFAOYSA-N
XLogP0.48
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
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-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid (CID 55096576) is 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCN1CCSC1=O.
What is the InChIKey of 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is QMKZYKOBXSFUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-7(9(14)15)11(2)8(13)3-4-12-5-6-17-10(12)16/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 55096576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).