2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid

C8H12N2O3S — CID 106380541

IUPAC2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
SMILESCCC(NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H12N2O3S/c1-2-6(7(11)12)9-3-5-4-14-8(13)10-5/h4,6,9H,2-3H2,1H3,(H,10,13)(H,11,12)
InChIKeyGJEKGTHKUYDOAC-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.39
Rot. Bonds5

About 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid

2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid (PubChem CID 106380541) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
PubChem CID106380541
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
SMILESCCC(NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H12N2O3S/c1-2-6(7(11)12)9-3-5-4-14-8(13)10-5/h4,6,9H,2-3H2,1H3,(H,10,13)(H,11,12)
InChIKeyGJEKGTHKUYDOAC-UHFFFAOYSA-N
XLogP0.39
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid (CID 106380541) is 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid is CCC(NCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The InChIKey is GJEKGTHKUYDOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-2-6(7(11)12)9-3-5-4-14-8(13)10-5/h4,6,9H,2-3H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid has a molecular weight of 216.26 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 106380541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).