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

C16H19F3N2O6 — CID 122079216

IUPAC3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O6/c1-9(13(22)23)7-21(2)15(25)20-11-5-4-10(14(24)26-3)6-12(11)27-8-16(17,18)19/h4-6,9H,7-8H2,1-3H3,(H,20,25)(H,22,23)
InChIKeyZJUPGAGFLMAJNP-UHFFFAOYSA-N
MW392.33 g/mol
LogP2.60
Rot. Bonds7

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

3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122079216) has the molecular formula C16H19F3N2O6 and a molecular weight of 392.33 g/mol. Its IUPAC name is 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122079216
Molecular FormulaC16H19F3N2O6
Molecular Weight392.33 g/mol
Exact Mass392.12
IUPAC Name3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O6/c1-9(13(22)23)7-21(2)15(25)20-11-5-4-10(14(24)26-3)6-12(11)27-8-16(17,18)19/h4-6,9H,7-8H2,1-3H3,(H,20,25)(H,22,23)
InChIKeyZJUPGAGFLMAJNP-UHFFFAOYSA-N
XLogP2.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086227
methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 120562030
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 86838076
2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122076338
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 119314709
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122089680
3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076811
2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid
CID 122090530

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122079216) is 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is COC(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)c(OCC(F)(F)F)c1.
What is the InChIKey of 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZJUPGAGFLMAJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O6/c1-9(13(22)23)7-21(2)15(25)20-11-5-4-10(14(24)26-3)6-12(11)27-8-16(17,18)19/h4-6,9H,7-8H2,1-3H3,(H,20,25)(H,22,23).
What are the key properties of 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 392.33 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122079216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).