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

C9H14N2O3S — CID 106379892

IUPAC4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid
SMILESCC(CCC(=O)O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H14N2O3S/c1-6(2-3-8(12)13)10-4-7-5-15-9(14)11-7/h5-6,10H,2-4H2,1H3,(H,11,14)(H,12,13)
InChIKeyIYAGHOSFLXDRBV-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.78
Rot. Bonds6

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

4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid (PubChem CID 106379892) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid
PubChem CID106379892
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid
SMILESCC(CCC(=O)O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H14N2O3S/c1-6(2-3-8(12)13)10-4-7-5-15-9(14)11-7/h5-6,10H,2-4H2,1H3,(H,11,14)(H,12,13)
InChIKeyIYAGHOSFLXDRBV-UHFFFAOYSA-N
XLogP0.78
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid?
The IUPAC name of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid (CID 106379892) is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid?
The canonical SMILES for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid is CC(CCC(=O)O)NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid?
The InChIKey is IYAGHOSFLXDRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(2-3-8(12)13)10-4-7-5-15-9(14)11-7/h5-6,10H,2-4H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid?
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid has a molecular weight of 230.29 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanoic acid is sourced from PubChem (CID 106379892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).