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

C10H16N2O4S — CID 61263918

IUPAC2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESCC(C)(NC(=O)CCN1CCSC1=O)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-10(2,8(14)15)11-7(13)3-4-12-5-6-17-9(12)16/h3-6H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyNGNGTMJQVOKJQJ-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.52
Rot. Bonds5

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

2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (PubChem CID 61263918) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
PubChem CID61263918
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESCC(C)(NC(=O)CCN1CCSC1=O)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-10(2,8(14)15)11-7(13)3-4-12-5-6-17-9(12)16/h3-6H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyNGNGTMJQVOKJQJ-UHFFFAOYSA-N
XLogP0.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-1,3-thiazolidin-3-yl)-N-propylpropanamide
CID 60682333
2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
CID 62818665
(3R)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
CID 93310556
4-methyl-4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
CID 119357474
N-[1-(hydroxymethyl)cyclopropyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 115877562
N-[(2R)-1-hydroxypropan-2-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 79027316
1-[[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449576
N-(1-hydroxybutan-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 43393224
N-(2-hydroxy-3-methylbutyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 113268449
N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 95153761
propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 112723017
N-cyclohexyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 60681979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (CID 61263918) is 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is CC(C)(NC(=O)CCN1CCSC1=O)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The InChIKey is NGNGTMJQVOKJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-10(2,8(14)15)11-7(13)3-4-12-5-6-17-9(12)16/h3-6H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 61263918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).