2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid

C13H15F3N2O3 — CID 79812505

IUPAC2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid
SMILESCCC(C)(N)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-3-12(2,17)11(21)18-9-6-7(13(14,15)16)4-5-8(9)10(19)20/h4-6H,3,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyRWQCOMKNASCUCH-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.47
Rot. Bonds4

About 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid

2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid (PubChem CID 79812505) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid
PubChem CID79812505
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid
SMILESCCC(C)(N)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-3-12(2,17)11(21)18-9-6-7(13(14,15)16)4-5-8(9)10(19)20/h4-6H,3,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyRWQCOMKNASCUCH-UHFFFAOYSA-N
XLogP2.47
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid (CID 79812505) is 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid is CCC(C)(N)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid?
The InChIKey is RWQCOMKNASCUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-3-12(2,17)11(21)18-9-6-7(13(14,15)16)4-5-8(9)10(19)20/h4-6H,3,17H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid?
2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79812505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).