(3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid

C10H16N2O4S — CID 93310555

IUPAC(3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)CCN1CCSC1=O
InChIInChI=1S/C10H16N2O4S/c1-7(6-9(14)15)11-8(13)2-3-12-4-5-17-10(12)16/h7H,2-6H2,1H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyKDRAAKMTGGEJGE-ZETCQYMHSA-N
MW260.31 g/mol
LogP0.52
Rot. Bonds6

About (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid

(3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid (PubChem CID 93310555) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
PubChem CID93310555
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name(3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)CCN1CCSC1=O
InChIInChI=1S/C10H16N2O4S/c1-7(6-9(14)15)11-8(13)2-3-12-4-5-17-10(12)16/h7H,2-6H2,1H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyKDRAAKMTGGEJGE-ZETCQYMHSA-N
XLogP0.52
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 ≤ 50.52
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 (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The IUPAC name of (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid (CID 93310555) is (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid is C[C@@H](CC(=O)O)NC(=O)CCN1CCSC1=O.
What is the InChIKey of (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
The InChIKey is KDRAAKMTGGEJGE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-7(6-9(14)15)11-8(13)2-3-12-4-5-17-10(12)16/h7H,2-6H2,1H3,(H,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid?
(3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 93310555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).