3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C15H19F3N2O5 — CID 122075590

IUPAC3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1OCC(F)(F)F
InChIInChI=1S/C15H19F3N2O5/c1-9(13(21)22)7-20(2)14(23)19-10-4-5-11(24-3)12(6-10)25-8-15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyKPTUQLAEXMVQQC-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.82
Rot. Bonds7

About 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122075590) has the molecular formula C15H19F3N2O5 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122075590
Molecular FormulaC15H19F3N2O5
Molecular Weight364.32 g/mol
Exact Mass364.12
IUPAC Name3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1OCC(F)(F)F
InChIInChI=1S/C15H19F3N2O5/c1-9(13(21)22)7-20(2)14(23)19-10-4-5-11(24-3)12(6-10)25-8-15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyKPTUQLAEXMVQQC-UHFFFAOYSA-N
XLogP2.82
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 112825805
3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea
CID 112825655
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
CID 112825815
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
CID 112826091
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
3-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076235
(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119717616
3-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-phenylpropanamide
CID 119949715
2-[(3,4-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62637175
1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea
CID 47041277

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122075590) is 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is COc1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1OCC(F)(F)F.
What is the InChIKey of 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is KPTUQLAEXMVQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O5/c1-9(13(21)22)7-20(2)14(23)19-10-4-5-11(24-3)12(6-10)25-8-15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 364.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122075590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).