3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid

C11H18N2O5S2 — CID 60829152

About 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid

3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid (PubChem CID 60829152) has the molecular formula C11H18N2O5S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
• PubChem CID: 60829152
• Molecular Formula: C11H18N2O5S2
• Molecular Weight: 322.41 g/mol
• Exact Mass: 322.07
• IUPAC Name: 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
• SMILES: Cc1[nH]c(=O)sc1S(=O)(=O)N(CCC(=O)O)C(C)(C)C
• InChI: InChI=1S/C11H18N2O5S2/c1-7-9(19-10(16)12-7)20(17,18)13(11(2,3)4)6-5-8(14)15/h5-6H2,1-4H3,(H,12,16)(H,14,15)
• InChIKey: QHVDKTWGTXLZHO-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.41
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?

The IUPAC name of 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid (CID 60829152) is 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid.

What is the SMILES notation for 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?

The canonical SMILES for 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid is Cc1[nH]c(=O)sc1S(=O)(=O)N(CCC(=O)O)C(C)(C)C.

What is the InChIKey of 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?

The InChIKey is QHVDKTWGTXLZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S2/c1-7-9(19-10(16)12-7)20(17,18)13(11(2,3)4)6-5-8(14)15/h5-6H2,1-4H3,(H,12,16)(H,14,15).

What are the key properties of 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?

3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid has a molecular weight of 322.41 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 60829152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).