3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid

C12H18N2O3S — CID 88508135

IUPAC3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid
SMILESNc1nc(C(CC(=O)O)CC2CCCCO2)cs1
InChIInChI=1S/C12H18N2O3S/c13-12-14-10(7-18-12)8(6-11(15)16)5-9-3-1-2-4-17-9/h7-9H,1-6H2,(H2,13,14)(H,15,16)
InChIKeyOOPZZHRIIKCRHP-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.24
Rot. Bonds5

About 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid

3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid (PubChem CID 88508135) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid
PubChem CID88508135
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid
SMILESNc1nc(C(CC(=O)O)CC2CCCCO2)cs1
InChIInChI=1S/C12H18N2O3S/c13-12-14-10(7-18-12)8(6-11(15)16)5-9-3-1-2-4-17-9/h7-9H,1-6H2,(H2,13,14)(H,15,16)
InChIKeyOOPZZHRIIKCRHP-UHFFFAOYSA-N
XLogP2.24
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid (CID 88508135) is 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid is Nc1nc(C(CC(=O)O)CC2CCCCO2)cs1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid?
The InChIKey is OOPZZHRIIKCRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-12-14-10(7-18-12)8(6-11(15)16)5-9-3-1-2-4-17-9/h7-9H,1-6H2,(H2,13,14)(H,15,16).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid?
3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-4-(oxan-2-yl)butanoic acid is sourced from PubChem (CID 88508135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).