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

C25H29N5O7S — CID 87185278

IUPAC4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline
SMILESCc1cc(COc2ccccc2)c2ccccc2n1.O=C(NO)[C@H](CN=S(=O)=O)N1CCN(C(=O)O)CC1
InChIInChI=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
InChIKeyPAFOAZXGHYFIPL-ZCMDIHMWSA-N
MW543.60 g/mol
LogP2.34
Rot. Bonds7

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 Name4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline
PubChem CID87185278
Molecular FormulaC25H29N5O7S
Molecular Weight543.60 g/mol
Exact Mass543.18
IUPAC Name4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline
SMILESCc1cc(COc2ccccc2)c2ccccc2n1.O=C(NO)[C@H](CN=S(=O)=O)N1CCN(C(=O)O)CC1
InChIInChI=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
InChIKeyPAFOAZXGHYFIPL-ZCMDIHMWSA-N
XLogP2.34
TPSA161.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).