4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid

C15H18F3NO3 — CID 119252785

IUPAC4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-9(2)7-11(14(21)22)8-19-13(20)10-3-5-12(6-4-10)15(16,17)18/h3-6,9,11H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPLLVGKNNOOUXKQ-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.18
Rot. Bonds6

About 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid

4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid (PubChem CID 119252785) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
PubChem CID119252785
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-9(2)7-11(14(21)22)8-19-13(20)10-3-5-12(6-4-10)15(16,17)18/h3-6,9,11H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPLLVGKNNOOUXKQ-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
4-methyl-2-[[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]methyl]pentanoic acid
CID 119252803
N-[2-(2-methylpropylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 86976279
2-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 122108015
4-methyl-2-[[[4-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252819
4-methyl-2-[[(4-pyridin-3-yloxybenzoyl)amino]methyl]pentanoic acid
CID 120528640
2-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-4-methylpentanoic acid
CID 119252939
N-(2,2-diethoxyethyl)-4-(trifluoromethyl)benzamide
CID 78909661
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
4-tert-butyl-N-(2-hydroxy-4-methylpentyl)benzamide
CID 103771049
N-(2-bromo-3-ethylpentyl)-4-(trifluoromethyl)benzamide
CID 106288527

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid (CID 119252785) is 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid is CC(C)CC(CNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid?
The InChIKey is PLLVGKNNOOUXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9(2)7-11(14(21)22)8-19-13(20)10-3-5-12(6-4-10)15(16,17)18/h3-6,9,11H,7-8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid has a molecular weight of 317.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 119252785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).