(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H33N3O4S — CID 100737151

About (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100737151) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 100737151
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H33N3O4S/c1-22(2)18-30-29(34)27(17-23-9-5-3-6-10-23)31(19-24-11-7-4-8-12-24)28(33)21-37-20-25-13-15-26(16-14-25)32(35)36/h3-16,22,27H,17-21H2,1-2H3,(H,30,34)/t27-/m0/s1
• InChIKey: PJEZLOREKCPZHN-MHZLTWQESA-N
• XLogP: 5.24
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100737151) is (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is PJEZLOREKCPZHN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-22(2)18-30-29(34)27(17-23-9-5-3-6-10-23)31(19-24-11-7-4-8-12-24)28(33)21-37-20-25-13-15-26(16-14-25)32(35)36/h3-16,22,27H,17-21H2,1-2H3,(H,30,34)/t27-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 519.67 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100737151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).