(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid

C26H34N2O6S — CID 513412

About (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid (PubChem CID 513412) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
• PubChem CID: 513412
• Molecular Formula: C26H34N2O6S
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.21
• IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(=O)Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C26H34N2O6S/c1-19(2)18-28(35(33,34)22-14-12-20(3)13-15-22)23(26(31)32)11-7-8-16-27-25(30)24(29)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,27,30)(H,31,32)/t23-/m0/s1
• InChIKey: JNQDZKNQSKURFC-QHCPKHFHSA-N
• XLogP: 3.19
• TPSA: 120.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid?

The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid (CID 513412) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid?

The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(=O)Cc2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid?

The InChIKey is JNQDZKNQSKURFC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-19(2)18-28(35(33,34)22-14-12-20(3)13-15-22)23(26(31)32)11-7-8-16-27-25(30)24(29)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,27,30)(H,31,32)/t23-/m0/s1.

What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid?

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid has a molecular weight of 502.63 g/mol, XLogP of 3.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid is sourced from PubChem (CID 513412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).