2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid

C19H22N2O6S — CID 25178357

IUPAC2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid
SMILESCC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H22N2O6S/c1-13(2)18(19(24)20-25)21(12-17(22)23)28(26,27)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,18,25H,12H2,1-2H3,(H,20,24)(H,22,23)/t18-/m1/s1
InChIKeyLKJAZJMUPQPJNA-GOSISDBHSA-N
MW406.46 g/mol
LogP1.96
Rot. Bonds8

About 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid

2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid (PubChem CID 25178357) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid
PubChem CID25178357
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid
SMILESCC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H22N2O6S/c1-13(2)18(19(24)20-25)21(12-17(22)23)28(26,27)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,18,25H,12H2,1-2H3,(H,20,24)(H,22,23)/t18-/m1/s1
InChIKeyLKJAZJMUPQPJNA-GOSISDBHSA-N
XLogP1.96
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid (CID 25178357) is 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid is CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid?
The InChIKey is LKJAZJMUPQPJNA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13(2)18(19(24)20-25)21(12-17(22)23)28(26,27)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,18,25H,12H2,1-2H3,(H,20,24)(H,22,23)/t18-/m1/s1.
What are the key properties of 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid?
2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid has a molecular weight of 406.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 25178357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).