JBA

C19H22N2O6S — CID 118051063

IUPAC(2R)-3-[(5S)-3-[4-(2-cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1
InChIKeyZXMGACHEILAVEA-QFBILLFUSA-N
MW406.46 g/mol
LogP1.47
Rot. Bonds5

About JBA

JBA (PubChem CID 118051063) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2R)-3-[(5S)-3-[4-(2-cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameJBA
PubChem CID118051063
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(2R)-3-[(5S)-3-[4-(2-cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1
InChIKeyZXMGACHEILAVEA-QFBILLFUSA-N
XLogP1.47
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of JBA?
The IUPAC name of JBA (CID 118051063) is (2R)-3-[(5S)-3-[4-(2-cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for JBA?
The canonical SMILES for JBA is C[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of JBA?
The InChIKey is ZXMGACHEILAVEA-QFBILLFUSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1.
What are the key properties of JBA?
JBA has a molecular weight of 406.46 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for JBA is sourced from PubChem (CID 118051063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).