tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

C24H33N3O8S — CID 58492224

About tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 58492224) has the molecular formula C24H33N3O8S and a molecular weight of 523.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58492224
• Molecular Formula: C24H33N3O8S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.20
• IUPAC Name: tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: COCCN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H33N3O8S/c1-24(2,3)35-23(29)25-21(16-18-8-6-5-7-9-18)22(28)17-26(14-15-34-4)36(32,33)20-12-10-19(11-13-20)27(30)31/h5-13,21-22,28H,14-17H2,1-4H3,(H,25,29)/t21-,22?/m0/s1
• InChIKey: IXSSRAJHXFSXPY-HMTLIYDFSA-N
• XLogP: 2.73
• TPSA: 148.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 58492224) is tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is COCCN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is IXSSRAJHXFSXPY-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H33N3O8S/c1-24(2,3)35-23(29)25-21(16-18-8-6-5-7-9-18)22(28)17-26(14-15-34-4)36(32,33)20-12-10-19(11-13-20)27(30)31/h5-13,21-22,28H,14-17H2,1-4H3,(H,25,29)/t21-,22?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 523.61 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58492224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).