1-[2-amino-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 131872
• Molecular Formular: C13H20F3N3O4
• Molecular Mass: 339.3108096
• Monoisotopic Mass: 339.1405908
• SMILES: C1CC(N(C1)C(=O)C(CCCCNC(=O)C(F)(F)F)N)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C(CCCCNC(=O)C(F)(F)F)N
• InChI: InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)
• InChIKey: MUYCUFZXUZRHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-amino-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: Nε-Trifluoroacetyl-Lys-Pro

Database IDs

• CAS Number: 103300-89-6
• MDL Number: MFCD00057892
• PubChem SID: 162226149
• PubChem CID: 4354960

CALCULATED PROPERTIES

• Acid pKa: 3.7693028
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3029099
• LogD (pH = 7.4): -2.952211
• Log P: -2.2937808
• Molar Refractivity: 73.25 cm^3
• Polarizability: 28.048819 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter