[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C23H23FN2O5 — CID 55941364

IUPAC[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)co2)cc1
InChIInChI=1S/C23H23FN2O5/c1-14(2)20(26-21(27)18-6-4-5-7-19(18)24)23(28)31-13-16-12-30-22(25-16)15-8-10-17(29-3)11-9-15/h4-12,14,20H,13H2,1-3H3,(H,26,27)/t20-/m0/s1
InChIKeyYDURWCAOPZGPDG-FQEVSTJZSA-N
MW426.44 g/mol
LogP3.99
Rot. Bonds8

About [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55941364) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID55941364
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)co2)cc1
InChIInChI=1S/C23H23FN2O5/c1-14(2)20(26-21(27)18-6-4-5-7-19(18)24)23(28)31-13-16-12-30-22(25-16)15-8-10-17(29-3)11-9-15/h4-12,14,20H,13H2,1-3H3,(H,26,27)/t20-/m0/s1
InChIKeyYDURWCAOPZGPDG-FQEVSTJZSA-N
XLogP3.99
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenyl-1,3-oxazol-4-yl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564892
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 2105839
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]furan-3-carboxylate
CID 55928864
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51919308
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide
CID 47030230
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 56524284
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl butanoate
CID 55537653
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55934685
2-fluoro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 9048819
(2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 31718301
(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate
CID 18085087

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 55941364) is [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is COc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)co2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is YDURWCAOPZGPDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-14(2)20(26-21(27)18-6-4-5-7-19(18)24)23(28)31-13-16-12-30-22(25-16)15-8-10-17(29-3)11-9-15/h4-12,14,20H,13H2,1-3H3,(H,26,27)/t20-/m0/s1.
What are the key properties of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 426.44 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55941364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).