methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20F3N3O4 — CID 178034507

IUPACmethyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1nccc(C(F)(F)F)c1N)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20F3N3O4/c1-14(2,3)25-13(23)21-10(12(22)24-4)7-9-11(19)8(5-6-20-9)15(16,17)18/h5-6,10H,7,19H2,1-4H3,(H,21,23)/t10-/m1/s1
InChIKeyKHSZVJLEWOSEGK-SNVBAGLBSA-N
MW363.34 g/mol
LogP2.29
Rot. Bonds4

About methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 178034507) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID178034507
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Namemethyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1nccc(C(F)(F)F)c1N)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20F3N3O4/c1-14(2,3)25-13(23)21-10(12(22)24-4)7-9-11(19)8(5-6-20-9)15(16,17)18/h5-6,10H,7,19H2,1-4H3,(H,21,23)/t10-/m1/s1
InChIKeyKHSZVJLEWOSEGK-SNVBAGLBSA-N
XLogP2.29
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166462068
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 178034507) is methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](Cc1nccc(C(F)(F)F)c1N)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KHSZVJLEWOSEGK-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-14(2,3)25-13(23)21-10(12(22)24-4)7-9-11(19)8(5-6-20-9)15(16,17)18/h5-6,10H,7,19H2,1-4H3,(H,21,23)/t10-/m1/s1.
What are the key properties of methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 363.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 178034507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).