3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid

C15H18F3NO4 — CID 120516436

IUPAC3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H18F3NO4/c1-10(2)9-19(7-6-13(20)21)14(22)11-4-3-5-12(8-11)23-15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyOJAVPPAHHRZMNV-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.16
Rot. Bonds7

About 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid

3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid (PubChem CID 120516436) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
PubChem CID120516436
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H18F3NO4/c1-10(2)9-19(7-6-13(20)21)14(22)11-4-3-5-12(8-11)23-15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyOJAVPPAHHRZMNV-UHFFFAOYSA-N
XLogP3.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 119207584
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 122107272
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
3-[2-methylpropyl-(4-phenoxypyridine-2-carbonyl)amino]propanoic acid
CID 120516393
3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 20616403
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid (CID 120516436) is 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The InChIKey is OJAVPPAHHRZMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-10(2)9-19(7-6-13(20)21)14(22)11-4-3-5-12(8-11)23-15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid?
3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid has a molecular weight of 333.31 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 120516436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).