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

C21H21FN2O5 — CID 45256040

IUPAC(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc([C@@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)NO)no1
InChIInChI=1S/C21H21FN2O5/c1-13-11-18(24-29-13)19(25)21(2,20(26)23-27)28-12-14-3-5-15(6-4-14)16-7-9-17(22)10-8-16/h3-11,19,25,27H,12H2,1-2H3,(H,23,26)/t19-,21+/m1/s1
InChIKeyXOPMAQLAXHQDOT-CTNGQTDRSA-N
MW400.41 g/mol
LogP3.30
Rot. Bonds7

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

(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 45256040) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID45256040
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc([C@@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)NO)no1
InChIInChI=1S/C21H21FN2O5/c1-13-11-18(24-29-13)19(25)21(2,20(26)23-27)28-12-14-3-5-15(6-4-14)16-7-9-17(22)10-8-16/h3-11,19,25,27H,12H2,1-2H3,(H,23,26)/t19-,21+/m1/s1
InChIKeyXOPMAQLAXHQDOT-CTNGQTDRSA-N
XLogP3.30
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 45256040) is (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc([C@@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)NO)no1.
What is the InChIKey of (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is XOPMAQLAXHQDOT-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-13-11-18(24-29-13)19(25)21(2,20(26)23-27)28-12-14-3-5-15(6-4-14)16-7-9-17(22)10-8-16/h3-11,19,25,27H,12H2,1-2H3,(H,23,26)/t19-,21+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 400.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 45256040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).