tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate

C28H33N3O9S — CID 138659899

About tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate

tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate (PubChem CID 138659899) has the molecular formula C28H33N3O9S and a molecular weight of 587.65 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate
• PubChem CID: 138659899
• Molecular Formula: C28H33N3O9S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.19
• IUPAC Name: tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate
• SMILES: COC[C@H]1C(=O)N([C@@H](Cc2ccc3c(c2)CCC3)C(=O)OC(C)(C)C)C(=O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H33N3O9S/c1-28(2,3)40-27(34)22(15-18-12-13-19-8-7-9-20(19)14-18)30-25(32)16-29(23(17-39-4)26(30)33)41(37,38)24-11-6-5-10-21(24)31(35)36/h5-6,10-14,22-23H,7-9,15-17H2,1-4H3/t22-,23-/m0/s1
• InChIKey: CVIAUOXQAXUCMW-GOTSBHOMSA-N
• XLogP: 2.41
• TPSA: 153.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate?

The IUPAC name of tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate (CID 138659899) is tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate?

The canonical SMILES for tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate is COC[C@H]1C(=O)N([C@@H](Cc2ccc3c(c2)CCC3)C(=O)OC(C)(C)C)C(=O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate?

The InChIKey is CVIAUOXQAXUCMW-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H33N3O9S/c1-28(2,3)40-27(34)22(15-18-12-13-19-8-7-9-20(19)14-18)30-25(32)16-29(23(17-39-4)26(30)33)41(37,38)24-11-6-5-10-21(24)31(35)36/h5-6,10-14,22-23H,7-9,15-17H2,1-4H3/t22-,23-/m0/s1.

What are the key properties of tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate?

tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate has a molecular weight of 587.65 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate is sourced from PubChem (CID 138659899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).