(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane

C23H31N3O6 — CID 158810597

About (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane

(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane (PubChem CID 158810597) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane
• PubChem CID: 158810597
• Molecular Formula: C23H31N3O6
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.22
• IUPAC Name: (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane
• SMILES: C.C[C@@H](O)[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)NO)[C@@H](C)O
• InChI: InChI=1S/C22H27N3O6.CH4/c1-13(26)19(21(29)24-20(14(2)27)22(30)25-31)23-18(28)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16;/h3-11,13-14,19-20,26-27,31H,12H2,1-2H3,(H,23,28)(H,24,29)(H,25,30);1H4/t13-,14-,19+,20+;/m1./s1
• InChIKey: IUQFFXQXSJNMPS-OMBRBPHWSA-N
• XLogP: 0.77
• TPSA: 147.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane?

The IUPAC name of (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane (CID 158810597) is (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane.

What is the SMILES notation for (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane?

The canonical SMILES for (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane is C.C[C@@H](O)[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)NO)[C@@H](C)O.

What is the InChIKey of (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane?

The InChIKey is IUQFFXQXSJNMPS-OMBRBPHWSA-N. The full InChI is InChI=1S/C22H27N3O6.CH4/c1-13(26)19(21(29)24-20(14(2)27)22(30)25-31)23-18(28)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16;/h3-11,13-14,19-20,26-27,31H,12H2,1-2H3,(H,23,28)(H,24,29)(H,25,30);1H4/t13-,14-,19+,20+;/m1./s1.

What are the key properties of (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane?

(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane has a molecular weight of 445.52 g/mol, XLogP of 0.77, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane is sourced from PubChem (CID 158810597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).