tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate

C28H37N3O7S — CID 126559762

About tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate

tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate (PubChem CID 126559762) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
• PubChem CID: 126559762
• Molecular Formula: C28H37N3O7S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.24
• IUPAC Name: tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
• SMILES: C[C@H]1C(=O)N([C@@H](Cc2ccc(C(C)(C)C)cc2)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H37N3O7S/c1-19-25(32)29(16-17-30(19)39(36,37)24-11-9-8-10-22(24)31(34)35)23(26(33)38-28(5,6)7)18-20-12-14-21(15-13-20)27(2,3)4/h8-15,19,23H,16-18H2,1-7H3/t19-,23-/m0/s1
• InChIKey: JCBMAYMUEFPFOI-CVDCTZTESA-N
• XLogP: 4.07
• TPSA: 127.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
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 (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate?

The IUPAC name of tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate (CID 126559762) is tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate?

The canonical SMILES for tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate is C[C@H]1C(=O)N([C@@H](Cc2ccc(C(C)(C)C)cc2)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate?

The InChIKey is JCBMAYMUEFPFOI-CVDCTZTESA-N. The full InChI is InChI=1S/C28H37N3O7S/c1-19-25(32)29(16-17-30(19)39(36,37)24-11-9-8-10-22(24)31(34)35)23(26(33)38-28(5,6)7)18-20-12-14-21(15-13-20)27(2,3)4/h8-15,19,23H,16-18H2,1-7H3/t19-,23-/m0/s1.

What are the key properties of tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate?

tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate has a molecular weight of 559.69 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate is sourced from PubChem (CID 126559762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).