benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid

C28H33N3O7S — CID 23385504

About benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid

benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 23385504) has the molecular formula C28H33N3O7S and a molecular weight of 555.65 g/mol. Its IUPAC name is benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 23385504
• Molecular Formula: C28H33N3O7S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.20
• IUPAC Name: benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H33N3O7S/c1-21(2)18-29(39(37,38)25-15-13-24(14-16-25)31(35)36)20-27(32)26(17-22-9-5-3-6-10-22)30(28(33)34)19-23-11-7-4-8-12-23/h3-16,21,26-27,32H,17-20H2,1-2H3,(H,33,34)/t26-,27+/m0/s1
• InChIKey: HVBPMHWBOBEIBE-RRPNLBNLSA-N
• XLogP: 4.39
• TPSA: 141.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (CID 23385504) is benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is HVBPMHWBOBEIBE-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H33N3O7S/c1-21(2)18-29(39(37,38)25-15-13-24(14-16-25)31(35)36)20-27(32)26(17-22-9-5-3-6-10-22)30(28(33)34)19-23-11-7-4-8-12-23/h3-16,21,26-27,32H,17-20H2,1-2H3,(H,33,34)/t26-,27+/m0/s1.

What are the key properties of benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 555.65 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 23385504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).