(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid

C23H29NO4 — CID 141179478

About (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid

(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid (PubChem CID 141179478) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
• PubChem CID: 141179478
• Molecular Formula: C23H29NO4
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.21
• IUPAC Name: (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
• SMILES: CC(C)c1ccc(-c2ccccc2N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O)cc1
• InChI: InChI=1S/C23H29NO4/c1-15(2)17-11-13-18(14-12-17)19-9-7-8-10-20(19)24(16(3)21(25)26)22(27)28-23(4,5)6/h7-16H,1-6H3,(H,25,26)/t16-/m0/s1
• InChIKey: XYSLFGORECNMOK-INIZCTEOSA-N
• XLogP: 5.69
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid?

The IUPAC name of (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid (CID 141179478) is (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid.

What is the SMILES notation for (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid?

The canonical SMILES for (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid is CC(C)c1ccc(-c2ccccc2N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid?

The InChIKey is XYSLFGORECNMOK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29NO4/c1-15(2)17-11-13-18(14-12-17)19-9-7-8-10-20(19)24(16(3)21(25)26)22(27)28-23(4,5)6/h7-16H,1-6H3,(H,25,26)/t16-/m0/s1.

What are the key properties of (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid?

(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid has a molecular weight of 383.49 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid is sourced from PubChem (CID 141179478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).