Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate

C₂₇H₃₄N₂O₇S — CID 152906999

About Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate

Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate (PubChem CID 152906999) has the molecular formula C₂₇H₃₄N₂O₇S and a molecular weight of 530.64 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate.

Molecular Properties

• Compound Name: Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
• PubChem CID: 152906999
• Molecular Formula: C₂₇H₃₄N₂O₇S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.21
• IUPAC Name: tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
• SMILES: C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)C[C@@H](Cc1ccc2c(c1)CCCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N2O7S/c1-18(28-37(34,35)25-12-8-7-11-23(25)29(32)33)24(30)17-22(26(31)36-27(2,3)4)16-19-13-14-20-9-5-6-10-21(20)15-19/h7-8,11-15,18,22,28H,5-6,9-10,16-17H2,1-4H3/t18-,22+/m0/s1
• InChIKey: UGLGNUZTIBTWSN-PGRDOPGGSA-N
• XLogP: 4.30
• TPSA: 132.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate?

The IUPAC name of Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate (CID 152906999) is tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate.

What is the SMILES notation for Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate?

The canonical SMILES for Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate is C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)C[C@@H](Cc1ccc2c(c1)CCCC2)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate?

The InChIKey is UGLGNUZTIBTWSN-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H34N2O7S/c1-18(28-37(34,35)25-12-8-7-11-23(25)29(32)33)24(30)17-22(26(31)36-27(2,3)4)16-19-13-14-20-9-5-6-10-21(20)15-19/h7-8,11-15,18,22,28H,5-6,9-10,16-17H2,1-4H3/t18-,22+/m0/s1.

What are the key properties of Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate?

Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate has a molecular weight of 530.64 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate is sourced from PubChem (CID 152906999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152906999 — identifiers, structure, computed properties (public domain)

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