3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid

C14H16F3NO4 — CID 165413281

IUPAC3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
SMILESCC(C)C(NC(=O)OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO4/c1-8(2)11(12(19)20)18-13(21)22-7-9-3-5-10(6-4-9)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyZAQYCQLGBRKVFA-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.04
Rot. Bonds5

About 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid

3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid (PubChem CID 165413281) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
PubChem CID165413281
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
SMILESCC(C)C(NC(=O)OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO4/c1-8(2)11(12(19)20)18-13(21)22-7-9-3-5-10(6-4-9)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyZAQYCQLGBRKVFA-UHFFFAOYSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
(2R)-3-methyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butanoic acid
CID 119368130
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid (CID 165413281) is 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid is CC(C)C(NC(=O)OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid?
The InChIKey is ZAQYCQLGBRKVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-8(2)11(12(19)20)18-13(21)22-7-9-3-5-10(6-4-9)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid?
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid has a molecular weight of 319.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 165413281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).