2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid

C30H30N2O6S — CID 70052548

About 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid

2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid (PubChem CID 70052548) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid
• PubChem CID: 70052548
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC(Cc2ccc(C#CCOc3ccccc3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C30H30N2O6S/c1-22-11-17-26(18-12-22)39(36,37)32-19-5-10-28(32)29(33)31-27(30(34)35)21-24-15-13-23(14-16-24)7-6-20-38-25-8-3-2-4-9-25/h2-4,8-9,11-18,27-28H,5,10,19-21H2,1H3,(H,31,33)(H,34,35)/t27?,28-/m0/s1
• InChIKey: LOZXCIINKIMMHW-CPRJBALCSA-N
• XLogP: 3.39
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid?

The IUPAC name of 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid (CID 70052548) is 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC(Cc2ccc(C#CCOc3ccccc3)cc2)C(=O)O)cc1.

What is the InChIKey of 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid?

The InChIKey is LOZXCIINKIMMHW-CPRJBALCSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-22-11-17-26(18-12-22)39(36,37)32-19-5-10-28(32)29(33)31-27(30(34)35)21-24-15-13-23(14-16-24)7-6-20-38-25-8-3-2-4-9-25/h2-4,8-9,11-18,27-28H,5,10,19-21H2,1H3,(H,31,33)(H,34,35)/t27?,28-/m0/s1.

What are the key properties of 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid?

2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid has a molecular weight of 546.65 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid is sourced from PubChem (CID 70052548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).