4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid

C25H31NO6 — CID 175009272

About 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid

4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid (PubChem CID 175009272) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
• PubChem CID: 175009272
• Molecular Formula: C25H31NO6
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.22
• IUPAC Name: 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
• SMILES: CN(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)C(C)(C)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H31NO6/c1-24(2,3)32-23(30)26(6)20(22(29)31-16-17-10-8-7-9-11-17)25(4,5)19-14-12-18(13-15-19)21(27)28/h7-15,20H,16H2,1-6H3,(H,27,28)
• InChIKey: ZBWSTMHVHYUNPE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid?

The IUPAC name of 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid (CID 175009272) is 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid.

What is the SMILES notation for 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid?

The canonical SMILES for 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid is CN(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)C(C)(C)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid?

The InChIKey is ZBWSTMHVHYUNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-24(2,3)32-23(30)26(6)20(22(29)31-16-17-10-8-7-9-11-17)25(4,5)19-14-12-18(13-15-19)21(27)28/h7-15,20H,16H2,1-6H3,(H,27,28).

What are the key properties of 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid?

4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid has a molecular weight of 441.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid is sourced from PubChem (CID 175009272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).