methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate

C17H19FN2O5 — CID 25373852

IUPACmethyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1coc(COc2cccc(F)c2)n1)C(C)C
InChIInChI=1S/C17H19FN2O5/c1-10(2)15(17(22)23-3)20-16(21)13-8-25-14(19-13)9-24-12-6-4-5-11(18)7-12/h4-8,10,15H,9H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeySLAQNWMVUHHAMG-HNNXBMFYSA-N
MW350.35 g/mol
LogP2.32
Rot. Bonds7

About methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 25373852) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID25373852
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Namemethyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1coc(COc2cccc(F)c2)n1)C(C)C
InChIInChI=1S/C17H19FN2O5/c1-10(2)15(17(22)23-3)20-16(21)13-8-25-14(19-13)9-24-12-6-4-5-11(18)7-12/h4-8,10,15H,9H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeySLAQNWMVUHHAMG-HNNXBMFYSA-N
XLogP2.32
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate (CID 25373852) is methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1coc(COc2cccc(F)c2)n1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is SLAQNWMVUHHAMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-10(2)15(17(22)23-3)20-16(21)13-8-25-14(19-13)9-24-12-6-4-5-11(18)7-12/h4-8,10,15H,9H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 350.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 25373852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).