(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide

C21H21FN2O6 — CID 45255855

IUPAC(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide
SMILESC[C@@](OCc1ccc(-c2ccc(F)cc2)cc1)(C(=O)NO)[C@H](O)c1cc(CO)on1
InChIInChI=1S/C21H21FN2O6/c1-21(20(27)23-28,19(26)18-10-17(11-25)30-24-18)29-12-13-2-4-14(5-3-13)15-6-8-16(22)9-7-15/h2-10,19,25-26,28H,11-12H2,1H3,(H,23,27)/t19-,21+/m1/s1
InChIKeyJMQORFGALIYVFN-CTNGQTDRSA-N
MW416.41 g/mol
LogP2.49
Rot. Bonds8

About (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide

(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide (PubChem CID 45255855) has the molecular formula C21H21FN2O6 and a molecular weight of 416.41 g/mol. Its IUPAC name is (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide
PubChem CID45255855
Molecular FormulaC21H21FN2O6
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Name(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide
SMILESC[C@@](OCc1ccc(-c2ccc(F)cc2)cc1)(C(=O)NO)[C@H](O)c1cc(CO)on1
InChIInChI=1S/C21H21FN2O6/c1-21(20(27)23-28,19(26)18-10-17(11-25)30-24-18)29-12-13-2-4-14(5-3-13)15-6-8-16(22)9-7-15/h2-10,19,25-26,28H,11-12H2,1H3,(H,23,27)/t19-,21+/m1/s1
InChIKeyJMQORFGALIYVFN-CTNGQTDRSA-N
XLogP2.49
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide?
The IUPAC name of (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide (CID 45255855) is (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide?
The canonical SMILES for (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide is C[C@@](OCc1ccc(-c2ccc(F)cc2)cc1)(C(=O)NO)[C@H](O)c1cc(CO)on1.
What is the InChIKey of (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide?
The InChIKey is JMQORFGALIYVFN-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H21FN2O6/c1-21(20(27)23-28,19(26)18-10-17(11-25)30-24-18)29-12-13-2-4-14(5-3-13)15-6-8-16(22)9-7-15/h2-10,19,25-26,28H,11-12H2,1H3,(H,23,27)/t19-,21+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide?
(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide has a molecular weight of 416.41 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 45255855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).