2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid

C13H15F3N2O3 — CID 79203995

IUPAC2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCNCC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-7(6-17-2)11(19)18-10-4-3-8(13(14,15)16)5-9(10)12(20)21/h3-5,7,17H,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHBUGRAPFSWPBPQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.20
Rot. Bonds5

About 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid

2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 79203995) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID79203995
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCNCC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-7(6-17-2)11(19)18-10-4-3-8(13(14,15)16)5-9(10)12(20)21/h3-5,7,17H,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHBUGRAPFSWPBPQ-UHFFFAOYSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
N-[2-acetamido-5-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119707017
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
2-[[2-methyl-3-(methylamino)propanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 119752461
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid (CID 79203995) is 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid is CNCC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is HBUGRAPFSWPBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-7(6-17-2)11(19)18-10-4-3-8(13(14,15)16)5-9(10)12(20)21/h3-5,7,17H,6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid?
2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79203995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).