4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid

C16H20F3N3O6 — CID 155090157

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N3O6/c1-15(2,3)28-14(26)21-9(4-5-12(24)25)10(23)8-27-11-6-7-20-13(22-11)16(17,18)19/h6-7,9H,4-5,8H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyDLCGYOVWFMJGIK-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.20
Rot. Bonds8

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid

4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid (PubChem CID 155090157) has the molecular formula C16H20F3N3O6 and a molecular weight of 407.35 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid
PubChem CID155090157
Molecular FormulaC16H20F3N3O6
Molecular Weight407.35 g/mol
Exact Mass407.13
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N3O6/c1-15(2,3)28-14(26)21-9(4-5-12(24)25)10(23)8-27-11-6-7-20-13(22-11)16(17,18)19/h6-7,9H,4-5,8H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyDLCGYOVWFMJGIK-UHFFFAOYSA-N
XLogP2.20
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid with MolForge

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Related Compounds

benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 155097896
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide
CID 167333863
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178034507
tert-butyl (2S)-4-(2-aminopyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102115121
5-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174389301
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid (CID 155090157) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid?
The InChIKey is DLCGYOVWFMJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O6/c1-15(2,3)28-14(26)21-9(4-5-12(24)25)10(23)8-27-11-6-7-20-13(22-11)16(17,18)19/h6-7,9H,4-5,8H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid?
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid has a molecular weight of 407.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid is sourced from PubChem (CID 155090157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).