2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid

C23H31N3O6S — CID 69379085

About 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid (PubChem CID 69379085) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid.

Molecular Properties

• Compound Name: 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid
• PubChem CID: 69379085
• Molecular Formula: C23H31N3O6S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(C)(CN(c1ccccc1)c1nccs1)C(=O)O
• InChI: InChI=1S/C23H31N3O6S/c1-21(2,3)31-19(29)26(20(30)32-22(4,5)6)23(7,17(27)28)15-25(18-24-13-14-33-18)16-11-9-8-10-12-16/h8-14H,15H2,1-7H3,(H,27,28)
• InChIKey: VHLIYQBAZMSUML-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid?

The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid (CID 69379085) is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid.

What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid?

The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(C)(CN(c1ccccc1)c1nccs1)C(=O)O.

What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid?

The InChIKey is VHLIYQBAZMSUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-21(2,3)31-19(29)26(20(30)32-22(4,5)6)23(7,17(27)28)15-25(18-24-13-14-33-18)16-11-9-8-10-12-16/h8-14H,15H2,1-7H3,(H,27,28).

What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid?

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid has a molecular weight of 477.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid is sourced from PubChem (CID 69379085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).