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

C17H22F3NO5 — CID 119200872

IUPAC2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CCC(=O)N(C)C(C)(C)C(=O)O)ccc1OCC(F)(F)F
InChIInChI=1S/C17H22F3NO5/c1-16(2,15(23)24)21(3)14(22)8-6-11-5-7-12(13(9-11)25-4)26-10-17(18,19)20/h5,7,9H,6,8,10H2,1-4H3,(H,23,24)
InChIKeyJSGNXZCBHGWTFT-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.89
Rot. Bonds8

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

2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119200872) has the molecular formula C17H22F3NO5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119200872
Molecular FormulaC17H22F3NO5
Molecular Weight377.36 g/mol
Exact Mass377.15
IUPAC Name2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CCC(=O)N(C)C(C)(C)C(=O)O)ccc1OCC(F)(F)F
InChIInChI=1S/C17H22F3NO5/c1-16(2,15(23)24)21(3)14(22)8-6-11-5-7-12(13(9-11)25-4)26-10-17(18,19)20/h5,7,9H,6,8,10H2,1-4H3,(H,23,24)
InChIKeyJSGNXZCBHGWTFT-UHFFFAOYSA-N
XLogP2.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
CID 97234320
1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176805
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
CID 51131042
ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
CID 52507615
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 120659217
2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62818850
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid (CID 119200872) is 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid is COc1cc(CCC(=O)N(C)C(C)(C)C(=O)O)ccc1OCC(F)(F)F.
What is the InChIKey of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JSGNXZCBHGWTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5/c1-16(2,15(23)24)21(3)14(22)8-6-11-5-7-12(13(9-11)25-4)26-10-17(18,19)20/h5,7,9H,6,8,10H2,1-4H3,(H,23,24).
What are the key properties of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid?
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 377.36 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).