4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid

C19H21NO6S — CID 56950737

IUPAC4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid
SMILESC[C@@](CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H21NO6S/c1-19(18(23)20-24,27(2,25)26)12-11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(21)22/h3-10,24H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t19-/m1/s1
InChIKeyQDHNIKBABWMHQE-LJQANCHMSA-N
MW391.45 g/mol
LogP2.29
Rot. Bonds7

About 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid

4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid (PubChem CID 56950737) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid
PubChem CID56950737
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid
SMILESC[C@@](CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H21NO6S/c1-19(18(23)20-24,27(2,25)26)12-11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(21)22/h3-10,24H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t19-/m1/s1
InChIKeyQDHNIKBABWMHQE-LJQANCHMSA-N
XLogP2.29
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.29
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 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid (CID 56950737) is 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid is C[C@@](CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid?
The InChIKey is QDHNIKBABWMHQE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-19(18(23)20-24,27(2,25)26)12-11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(21)22/h3-10,24H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t19-/m1/s1.
What are the key properties of 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid?
4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]phenyl]benzoic acid is sourced from PubChem (CID 56950737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).