3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H18N4O4S — CID 146313696

About 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 146313696) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 146313696
• Molecular Formula: C17H18N4O4S
• Molecular Weight: 374.42 g/mol
• Exact Mass: 374.10
• IUPAC Name: 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1nc(-c2cccc(C#N)n2)cs1)C(=O)O
• InChI: InChI=1S/C17H18N4O4S/c1-17(2,3)25-16(24)21-12(15(22)23)7-14-20-13(9-26-14)11-6-4-5-10(8-18)19-11/h4-6,9,12H,7H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: SCHMRHZOCBINRX-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 125.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.42
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 146313696) is 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1nc(-c2cccc(C#N)n2)cs1)C(=O)O.

What is the InChIKey of 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is SCHMRHZOCBINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-17(2,3)25-16(24)21-12(15(22)23)7-14-20-13(9-26-14)11-6-4-5-10(8-18)19-11/h4-6,9,12H,7H2,1-3H3,(H,21,24)(H,22,23).

What are the key properties of 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146313696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).