2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid

C15H18F3NO5 — CID 118862880

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-10(12(20)21)8-23-11-7-5-4-6-9(11)15(16,17)18/h4-7,10H,8H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySGOXVZHXXHNFIC-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.06
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 118862880) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID118862880
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-10(12(20)21)8-23-11-7-5-4-6-9(11)15(16,17)18/h4-7,10H,8H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySGOXVZHXXHNFIC-UHFFFAOYSA-N
XLogP3.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 65442776
3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
(2R)-3-[(2-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69276432
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid (CID 118862880) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid is CC(C)(C)OC(=O)NC(COc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is SGOXVZHXXHNFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-10(12(20)21)8-23-11-7-5-4-6-9(11)15(16,17)18/h4-7,10H,8H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 349.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 118862880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).