tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid

C26H27N3O6 — CID 87111053

About tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid

tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid (PubChem CID 87111053) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid
• PubChem CID: 87111053
• Molecular Formula: C26H27N3O6
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.19
• IUPAC Name: tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N(C(=O)O)C(C)(C)C)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C26H27N3O6/c1-17(30)22(24(32)28-35)27-23(31)20-13-9-18(10-14-20)7-5-6-8-19-11-15-21(16-12-19)29(25(33)34)26(2,3)4/h9-17,22,30,35H,1-4H3,(H,27,31)(H,28,32)(H,33,34)/t17-,22+/m1/s1
• InChIKey: MMZUVMZWVXERRX-VGSWGCGISA-N
• XLogP: 2.36
• TPSA: 139.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid?

The IUPAC name of tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid (CID 87111053) is tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid.

What is the SMILES notation for tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid?

The canonical SMILES for tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid is C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N(C(=O)O)C(C)(C)C)cc2)cc1)C(=O)NO.

What is the InChIKey of tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid?

The InChIKey is MMZUVMZWVXERRX-VGSWGCGISA-N. The full InChI is InChI=1S/C26H27N3O6/c1-17(30)22(24(32)28-35)27-23(31)20-13-9-18(10-14-20)7-5-6-8-19-11-15-21(16-12-19)29(25(33)34)26(2,3)4/h9-17,22,30,35H,1-4H3,(H,27,31)(H,28,32)(H,33,34)/t17-,22+/m1/s1.

What are the key properties of tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid?

tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid has a molecular weight of 477.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid is sourced from PubChem (CID 87111053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).