2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C16H20F3NO3 — CID 119197079

IUPAC2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(C)(C)CC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)8-13(21)20(10-14(22)23)9-11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-10H2,1-3H3,(H,22,23)
InChIKeyBYHUDFIQIMLYAM-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.55
Rot. Bonds5

About 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 119197079) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID119197079
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(C)(C)CC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)8-13(21)20(10-14(22)23)9-11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-10H2,1-3H3,(H,22,23)
InChIKeyBYHUDFIQIMLYAM-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2-methoxyethoxy)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197080
2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197118
2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197195
2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197161
2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197237
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197084
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropanoic acid
CID 62822180
2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
CID 119197011

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 119197079) is 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CC(C)(C)CC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is BYHUDFIQIMLYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-15(2,3)8-13(21)20(10-14(22)23)9-11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-10H2,1-3H3,(H,22,23).
What are the key properties of 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 331.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 119197079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).