4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid

• ChemBase ID: 160219
• Molecular Formular: C13H20F3N3O8
• Molecular Mass: 403.3084096
• Monoisotopic Mass: 403.12024928
• SMILES: C(CCNC(=O)C(C(=O)NCCCC(=O)O)N)C(=O)O.C(=O)(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NC(C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C11H19N3O6.C2HF3O2/c12-9(10(19)13-5-1-3-7(15)16)11(20)14-6-2-4-8(17)18;3-2(4,5)1(6)7/h9H,1-6,12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18);(H,6,7)
• InChIKey: QDXCDVGAPVHFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid
• IUPAC Traditional name: 4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid
• Synonyms: Aminomalonic Acid Bis(4-aminobutyric Acid)amide Trifluoroacetic Acid Salt

Database IDs

• CAS Number: 1216563-33-5
• PubChem SID: 162254354
• PubChem CID: 46780291

CALCULATED PROPERTIES

• Acid pKa: 3.5124452
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.9375277
• LogD (pH = 7.4): -8.435455
• Log P: -4.7994413
• Molar Refractivity: 66.4993 cm^3
• Polarizability: 26.224691 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid