4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline

C25H29N5O7S — CID 87185278

About 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline

4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline (PubChem CID 87185278) has the molecular formula C25H29N5O7S and a molecular weight of 543.60 g/mol. Its IUPAC name is 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline.

Molecular Properties

• Compound Name: 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline
• PubChem CID: 87185278
• Molecular Formula: C25H29N5O7S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.18
• IUPAC Name: 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline
• SMILES: Cc1cc(COc2ccccc2)c2ccccc2n1.O=C(NO)[C@H](CN=S(=O)=O)N1CCN(C(=O)O)CC1
• InChI: InChI=1S/C17H15NO.C8H14N4O6S/c1-13-11-14(12-19-15-7-3-2-4-8-15)16-9-5-6-10-17(16)18-13;13-7(10-16)6(5-9-19(17)18)11-1-3-12(4-2-11)8(14)15/h2-11H,12H2,1H3;6,16H,1-5H2,(H,10,13)(H,14,15)/t;6-/m.0/s1
• InChIKey: PAFOAZXGHYFIPL-ZCMDIHMWSA-N
• XLogP: 2.34
• TPSA: 161.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline?

The IUPAC name of 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline (CID 87185278) is 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline.

What is the SMILES notation for 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline?

The canonical SMILES for 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline is Cc1cc(COc2ccccc2)c2ccccc2n1.O=C(NO)[C@H](CN=S(=O)=O)N1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline?

The InChIKey is PAFOAZXGHYFIPL-ZCMDIHMWSA-N. The full InChI is InChI=1S/C17H15NO.C8H14N4O6S/c1-13-11-14(12-19-15-7-3-2-4-8-15)16-9-5-6-10-17(16)18-13;13-7(10-16)6(5-9-19(17)18)11-1-3-12(4-2-11)8(14)15/h2-11H,12H2,1H3;6,16H,1-5H2,(H,10,13)(H,14,15)/t;6-/m.0/s1.

What are the key properties of 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline?

4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline has a molecular weight of 543.60 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline is sourced from PubChem (CID 87185278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).