methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate

C18H20F3N3O4 — CID 53306177

IUPACmethyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@](C)(CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)n1ccnc1
InChIInChI=1S/C18H20F3N3O4/c1-16(15(26)27-2,24-10-9-22-12-24)11-23-14(25)17(28-3,18(19,20)21)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,23,25)/t16-,17+/m0/s1
InChIKeyLILUQYAKDNSTNJ-DLBZAZTESA-N
MW399.37 g/mol
LogP1.99
Rot. Bonds7

About methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate

methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate (PubChem CID 53306177) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
PubChem CID53306177
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Namemethyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@](C)(CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)n1ccnc1
InChIInChI=1S/C18H20F3N3O4/c1-16(15(26)27-2,24-10-9-22-12-24)11-23-14(25)17(28-3,18(19,20)21)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,23,25)/t16-,17+/m0/s1
InChIKeyLILUQYAKDNSTNJ-DLBZAZTESA-N
XLogP1.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate (CID 53306177) is methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate is COC(=O)[C@](C)(CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)n1ccnc1.
What is the InChIKey of methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The InChIKey is LILUQYAKDNSTNJ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-16(15(26)27-2,24-10-9-22-12-24)11-23-14(25)17(28-3,18(19,20)21)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,23,25)/t16-,17+/m0/s1.
What are the key properties of methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate has a molecular weight of 399.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-imidazol-1-yl-2-methyl-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 53306177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).