tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate

C20H32N4O6 — CID 87361941

About tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate

tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate (PubChem CID 87361941) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate
• PubChem CID: 87361941
• Molecular Formula: C20H32N4O6
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.23
• IUPAC Name: tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate
• SMILES: C[C@@H](O)[C@H](CNO)NC(=O)c1ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C20H32N4O6/c1-13(25)16(12-23-29)24-18(27)15-8-6-14(7-9-15)17(26)21-10-5-11-22-19(28)30-20(2,3)4/h6-9,13,16,23,25,29H,5,10-12H2,1-4H3,(H,21,26)(H,22,28)(H,24,27)/t13-,16+/m1/s1
• InChIKey: NMUDPASBVQZXKJ-CJNGLKHVSA-N
• XLogP: 0.79
• TPSA: 149.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate (CID 87361941) is tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate is C[C@@H](O)[C@H](CNO)NC(=O)c1ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate?

The InChIKey is NMUDPASBVQZXKJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-13(25)16(12-23-29)24-18(27)15-8-6-14(7-9-15)17(26)21-10-5-11-22-19(28)30-20(2,3)4/h6-9,13,16,23,25,29H,5,10-12H2,1-4H3,(H,21,26)(H,22,28)(H,24,27)/t13-,16+/m1/s1.

What are the key properties of tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate?

tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 0.79, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]carbamoyl]benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 87361941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).