1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid

C21H31N3O8S — CID 174422785

IUPAC1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCC(C(=O)O)CC2)C(NO)C(C)CC=O)cc1
InChIInChI=1S/C21H31N3O8S/c1-15(10-14-25)20(22-29)24(33(30,31)18-5-3-17(32-2)4-6-18)13-9-19(26)23-11-7-16(8-12-23)21(27)28/h3-6,14-16,20,22,29H,7-13H2,1-2H3,(H,27,28)
InChIKeyVRZKUNOBVMNKDX-UHFFFAOYSA-N
MW485.56 g/mol
LogP0.93
Rot. Bonds12

About 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid

1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 174422785) has the molecular formula C21H31N3O8S and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
PubChem CID174422785
Molecular FormulaC21H31N3O8S
Molecular Weight485.56 g/mol
Exact Mass485.18
IUPAC Name1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCC(C(=O)O)CC2)C(NO)C(C)CC=O)cc1
InChIInChI=1S/C21H31N3O8S/c1-15(10-14-25)20(22-29)24(33(30,31)18-5-3-17(32-2)4-6-18)13-9-19(26)23-11-7-16(8-12-23)21(27)28/h3-6,14-16,20,22,29H,7-13H2,1-2H3,(H,27,28)
InChIKeyVRZKUNOBVMNKDX-UHFFFAOYSA-N
XLogP0.93
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 22121978
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
tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
CID 57023264
tert-butyl N-[[1-[3-[[3-cyclohexyl-1-(hydroxyamino)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
CID 57181809
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
1-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxamide
CID 126014254
1-[3-(4-methoxyphenyl)pentanoyl]piperidine-4-carboxylic acid
CID 120684265
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674
N-[2-(4-methoxyphenoxy)ethyl]-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113140759

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid (CID 174422785) is 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid is COc1ccc(S(=O)(=O)N(CCC(=O)N2CCC(C(=O)O)CC2)C(NO)C(C)CC=O)cc1.
What is the InChIKey of 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is VRZKUNOBVMNKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O8S/c1-15(10-14-25)20(22-29)24(33(30,31)18-5-3-17(32-2)4-6-18)13-9-19(26)23-11-7-16(8-12-23)21(27)28/h3-6,14-16,20,22,29H,7-13H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 485.56 g/mol, XLogP of 0.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(hydroxyamino)-2-methyl-4-oxobutyl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174422785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).