3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid

C26H26F3NO4 — CID 162552190

IUPAC3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNCC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C26H26F3NO4/c1-16(2)22(25(32)33)13-30-14-23(31)21-12-9-18-5-3-4-6-20(18)24(21)34-15-17-7-10-19(11-8-17)26(27,28)29/h3-12,16,22,30H,13-15H2,1-2H3,(H,32,33)
InChIKeyWQZBGKVCSSLUEQ-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.57
Rot. Bonds10

About 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid

3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid (PubChem CID 162552190) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
PubChem CID162552190
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNCC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C26H26F3NO4/c1-16(2)22(25(32)33)13-30-14-23(31)21-12-9-18-5-3-4-6-20(18)24(21)34-15-17-7-10-19(11-8-17)26(27,28)29/h3-12,16,22,30H,13-15H2,1-2H3,(H,32,33)
InChIKeyWQZBGKVCSSLUEQ-UHFFFAOYSA-N
XLogP5.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethanone
CID 143253149
(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 156751362
2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
CID 162552175
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650
(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751782
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11648395
2-methyl-2-[[1-[(4-methylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11675248
1-[1-(pyridin-4-ylmethoxy)naphthalen-2-yl]ethanone
CID 43474275
2-methyl-2-[[1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 58370198
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid (CID 162552190) is 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid is CC(C)C(CNCC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid?
The InChIKey is WQZBGKVCSSLUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-16(2)22(25(32)33)13-30-14-23(31)21-12-9-18-5-3-4-6-20(18)24(21)34-15-17-7-10-19(11-8-17)26(27,28)29/h3-12,16,22,30H,13-15H2,1-2H3,(H,32,33).
What are the key properties of 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid?
3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid has a molecular weight of 473.49 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid is sourced from PubChem (CID 162552190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).