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

C17H18F2N2O5 — CID 26321915

IUPACmethyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1coc(COc2cccc(F)c2F)n1)C(C)C
InChIInChI=1S/C17H18F2N2O5/c1-9(2)15(17(23)24-3)21-16(22)11-7-26-13(20-11)8-25-12-6-4-5-10(18)14(12)19/h4-7,9,15H,8H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyFXWWBPLORALBPY-HNNXBMFYSA-N
MW368.34 g/mol
LogP2.46
Rot. Bonds7

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

methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 26321915) has the molecular formula C17H18F2N2O5 and a molecular weight of 368.34 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID26321915
Molecular FormulaC17H18F2N2O5
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Namemethyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1coc(COc2cccc(F)c2F)n1)C(C)C
InChIInChI=1S/C17H18F2N2O5/c1-9(2)15(17(23)24-3)21-16(22)11-7-26-13(20-11)8-25-12-6-4-5-10(18)14(12)19/h4-7,9,15H,8H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyFXWWBPLORALBPY-HNNXBMFYSA-N
XLogP2.46
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.46
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-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate (CID 26321915) is methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1coc(COc2cccc(F)c2F)n1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is FXWWBPLORALBPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18F2N2O5/c1-9(2)15(17(23)24-3)21-16(22)11-7-26-13(20-11)8-25-12-6-4-5-10(18)14(12)19/h4-7,9,15H,8H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 368.34 g/mol, XLogP of 2.46, 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-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 26321915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).