4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid

C20H30N4O8S — CID 57290520

IUPAC4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCN(C(=O)O)CC2)C(C(=O)NO)C(C)C)cc1
InChIInChI=1S/C20H30N4O8S/c1-14(2)18(19(26)21-29)24(33(30,31)16-6-4-15(32-3)5-7-16)9-8-17(25)22-10-12-23(13-11-22)20(27)28/h4-7,14,18,29H,8-13H2,1-3H3,(H,21,26)(H,27,28)
InChIKeyQRKOLQGMRCUTBR-UHFFFAOYSA-N
MW486.55 g/mol
LogP0.43
Rot. Bonds9

About 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid

4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid (PubChem CID 57290520) has the molecular formula C20H30N4O8S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid
PubChem CID57290520
Molecular FormulaC20H30N4O8S
Molecular Weight486.55 g/mol
Exact Mass486.18
IUPAC Name4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCN(C(=O)O)CC2)C(C(=O)NO)C(C)C)cc1
InChIInChI=1S/C20H30N4O8S/c1-14(2)18(19(26)21-29)24(33(30,31)16-6-4-15(32-3)5-7-16)9-8-17(25)22-10-12-23(13-11-22)20(27)28/h4-7,14,18,29H,8-13H2,1-3H3,(H,21,26)(H,27,28)
InChIKeyQRKOLQGMRCUTBR-UHFFFAOYSA-N
XLogP0.43
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]-3-methylbutanamide;hydrochloride
CID 174427091
2-[[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 22121984
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 22121978
2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide;hydrochloride
CID 22122044
1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 174422785
tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
CID 57023264
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]acetic acid
CID 25180867
tert-butyl N-[[1-[3-[[3-cyclohexyl-1-(hydroxyamino)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
CID 57181809
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid (CID 57290520) is 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid is COc1ccc(S(=O)(=O)N(CCC(=O)N2CCN(C(=O)O)CC2)C(C(=O)NO)C(C)C)cc1.
What is the InChIKey of 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid?
The InChIKey is QRKOLQGMRCUTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O8S/c1-14(2)18(19(26)21-29)24(33(30,31)16-6-4-15(32-3)5-7-16)9-8-17(25)22-10-12-23(13-11-22)20(27)28/h4-7,14,18,29H,8-13H2,1-3H3,(H,21,26)(H,27,28).
What are the key properties of 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid?
4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 57290520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).