3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H20F3NO5 — CID 14720595

IUPAC3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(O)cc(C(F)(F)F)c1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H20F3NO5/c1-8-5-9(21)6-11(16(17,18)19)10(8)7-12(13(22)23)20-14(24)25-15(2,3)4/h5-6,12,21H,7H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyWXOOOIABBRCRLQ-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.24
Rot. Bonds4

About 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 14720595) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID14720595
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(O)cc(C(F)(F)F)c1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H20F3NO5/c1-8-5-9(21)6-11(16(17,18)19)10(8)7-12(13(22)23)20-14(24)25-15(2,3)4/h5-6,12,21H,7H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyWXOOOIABBRCRLQ-UHFFFAOYSA-N
XLogP3.24
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methylamino]-1-oxopropan-2-yl]carbamate
CID 20749450
(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 12799295
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68590716
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16737554
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 14720595) is 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1cc(O)cc(C(F)(F)F)c1CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WXOOOIABBRCRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5/c1-8-5-9(21)6-11(16(17,18)19)10(8)7-12(13(22)23)20-14(24)25-15(2,3)4/h5-6,12,21H,7H2,1-4H3,(H,20,24)(H,22,23).
What are the key properties of 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 363.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 14720595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).