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

C15H22N2O7S — CID 22612442

IUPAC3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)O)C(C(=O)NO)C(C)C)cc1
InChIInChI=1S/C15H22N2O7S/c1-10(2)14(15(20)16-21)17(9-8-13(18)19)25(22,23)12-6-4-11(24-3)5-7-12/h4-7,10,14,21H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWYDXBCJNELLMFR-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.69
Rot. Bonds9

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

3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 22612442) has the molecular formula C15H22N2O7S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID22612442
Molecular FormulaC15H22N2O7S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)O)C(C(=O)NO)C(C)C)cc1
InChIInChI=1S/C15H22N2O7S/c1-10(2)14(15(20)16-21)17(9-8-13(18)19)25(22,23)12-6-4-11(24-3)5-7-12/h4-7,10,14,21H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWYDXBCJNELLMFR-UHFFFAOYSA-N
XLogP0.69
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
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-[[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 22121984
2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]acetic acid
CID 25180867
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 22121978
2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 74080477
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide
CID 87594138
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanamide
CID 87289862

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid (CID 22612442) is 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid is COc1ccc(S(=O)(=O)N(CCC(=O)O)C(C(=O)NO)C(C)C)cc1.
What is the InChIKey of 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is WYDXBCJNELLMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7S/c1-10(2)14(15(20)16-21)17(9-8-13(18)19)25(22,23)12-6-4-11(24-3)5-7-12/h4-7,10,14,21H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid?
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 374.42 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 22612442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).