3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid

C10H16N2O4S — CID 60831231

IUPAC3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CSC(=O)N1
InChIInChI=1S/C10H16N2O4S/c1-6(2)12(4-3-8(13)14)9(15)7-5-17-10(16)11-7/h6-7H,3-5H2,1-2H3,(H,11,16)(H,13,14)
InChIKeyLADOKBRYRCGMAO-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.52
Rot. Bonds5

About 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid

3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 60831231) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID60831231
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CSC(=O)N1
InChIInChI=1S/C10H16N2O4S/c1-6(2)12(4-3-8(13)14)9(15)7-5-17-10(16)11-7/h6-7H,3-5H2,1-2H3,(H,11,16)(H,13,14)
InChIKeyLADOKBRYRCGMAO-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid (CID 60831231) is 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)C1CSC(=O)N1.
What is the InChIKey of 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is LADOKBRYRCGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-6(2)12(4-3-8(13)14)9(15)7-5-17-10(16)11-7/h6-7H,3-5H2,1-2H3,(H,11,16)(H,13,14).
What are the key properties of 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]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 3-[(2-oxo-1,3-thiazolidine-4-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).