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

C26H33N3O8S — CID 22121978

IUPAC1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C(C(=O)NO)N(CCC(=O)N1CCC(C(=O)O)CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H33N3O8S/c1-18(2)24(25(31)27-34)29(17-14-23(30)28-15-12-19(13-16-28)26(32)33)38(35,36)22-10-8-21(9-11-22)37-20-6-4-3-5-7-20/h3-11,18-19,24,34H,12-17H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyRCSKWULVKXJHQO-UHFFFAOYSA-N
MW547.63 g/mol
LogP2.71
Rot. Bonds11

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

1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 22121978) has the molecular formula C26H33N3O8S and a molecular weight of 547.63 g/mol. Its IUPAC name is 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
PubChem CID22121978
Molecular FormulaC26H33N3O8S
Molecular Weight547.63 g/mol
Exact Mass547.20
IUPAC Name1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C(C(=O)NO)N(CCC(=O)N1CCC(C(=O)O)CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H33N3O8S/c1-18(2)24(25(31)27-34)29(17-14-23(30)28-15-12-19(13-16-28)26(32)33)38(35,36)22-10-8-21(9-11-22)37-20-6-4-3-5-7-20/h3-11,18-19,24,34H,12-17H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyRCSKWULVKXJHQO-UHFFFAOYSA-N
XLogP2.71
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 52.71
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 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-[[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 22121984
4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid
CID 57290520
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]-3-methylbutanamide;hydrochloride
CID 174427091
2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]acetic acid
CID 25180867
1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 174422785
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide;hydrochloride
CID 22122044
tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
CID 57023264
2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 74080477
(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide
CID 87594138
1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
CID 2976213
(2R)-2-[[4-(benzenesulfonamido)phenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-hydroxy-3-methylbutanamide
CID 59910371

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid (CID 22121978) is 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid is CC(C)C(C(=O)NO)N(CCC(=O)N1CCC(C(=O)O)CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is RCSKWULVKXJHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O8S/c1-18(2)24(25(31)27-34)29(17-14-23(30)28-15-12-19(13-16-28)26(32)33)38(35,36)22-10-8-21(9-11-22)37-20-6-4-3-5-7-20/h3-11,18-19,24,34H,12-17H2,1-2H3,(H,27,31)(H,32,33).
What are the key properties of 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 547.63 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22121978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).