2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C16H20F3NO4 — CID 119197118

IUPAC2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCOCCCCC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-24-9-3-2-4-14(21)20(11-15(22)23)10-12-5-7-13(8-6-12)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,22,23)
InChIKeyPGUYBDGMMQPAMI-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.94
Rot. Bonds9

About 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 119197118) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID119197118
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCOCCCCC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-24-9-3-2-4-14(21)20(11-15(22)23)10-12-5-7-13(8-6-12)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,22,23)
InChIKeyPGUYBDGMMQPAMI-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-methoxyethoxy)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197080
2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197195
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197084
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
2-(2-methoxyethoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 103601917
2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197161
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]nonanamide
CID 4235664
2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197237
1-(4-methoxybutoxymethyl)-4-(trifluoromethyl)benzene
CID 162563157
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 119197118) is 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is COCCCCC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is PGUYBDGMMQPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-24-9-3-2-4-14(21)20(11-15(22)23)10-12-5-7-13(8-6-12)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 347.33 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 119197118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).