3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid

C8H12N2O5S — CID 43211003

IUPAC3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
SMILESCC(O)C(NC(=O)C1CSC(=O)N1)C(=O)O
InChIInChI=1S/C8H12N2O5S/c1-3(11)5(7(13)14)10-6(12)4-2-16-8(15)9-4/h3-5,11H,2H2,1H3,(H,9,15)(H,10,12)(H,13,14)
InChIKeyHNXAZGDPGKPAGB-UHFFFAOYSA-N
MW248.26 g/mol
LogP-1.24
Rot. Bonds4

About 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid

3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid (PubChem CID 43211003) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
PubChem CID43211003
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
SMILESCC(O)C(NC(=O)C1CSC(=O)N1)C(=O)O
InChIInChI=1S/C8H12N2O5S/c1-3(11)5(7(13)14)10-6(12)4-2-16-8(15)9-4/h3-5,11H,2H2,1H3,(H,9,15)(H,10,12)(H,13,14)
InChIKeyHNXAZGDPGKPAGB-UHFFFAOYSA-N
XLogP-1.24
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid (CID 43211003) is 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid is CC(O)C(NC(=O)C1CSC(=O)N1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The InChIKey is HNXAZGDPGKPAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S/c1-3(11)5(7(13)14)10-6(12)4-2-16-8(15)9-4/h3-5,11H,2H2,1H3,(H,9,15)(H,10,12)(H,13,14).
What are the key properties of 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid has a molecular weight of 248.26 g/mol, XLogP of -1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43211003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).