3-{2-amino-2-[(2-carboxyethyl)carbamoyl]acetamido}propanoic acid; trifluoroacetic acid

• ChemBase ID: 160220
• Molecular Formular: C11H16F3N3O8
• Molecular Mass: 375.2552496
• Monoisotopic Mass: 375.08894915
• SMILES: C(CNC(=O)C(C(=O)NCCC(=O)O)N)C(=O)O.C(=O)(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NC(C(=O)NCCC(=O)O)C(=O)NCCC(=O)O
• InChI: InChI=1S/C9H15N3O6.C2HF3O2/c10-7(8(17)11-3-1-5(13)14)9(18)12-4-2-6(15)16;3-2(4,5)1(6)7/h7H,1-4,10H2,(H,11,17)(H,12,18)(H,13,14)(H,15,16);(H,6,7)
• InChIKey: IWCAXQXPDLGGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-amino-2-[(2-carboxyethyl)carbamoyl]acetamido}propanoic acid; trifluoroacetic acid
• IUPAC Traditional name: 3-{2-amino-2-[(2-carboxyethyl)carbamoyl]acetamido}propanoic acid; trifluoroacetic acid
• Synonyms: Aminomalonic Acid Bis(3-aminopropionic Acid)amide Trifluoroacetic Acid Salt; Aminomalamido-N,N'-propionic Acid Trifluoroacetic Acid Salt

Database IDs

• CAS Number: 1217048-30-0
• PubChem SID: 162254355
• PubChem CID: 46780295

CALCULATED PROPERTIES

• Acid pKa: 3.495227
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.5340734
• LogD (pH = 7.4): -9.025488
• Log P: -5.383972
• Molar Refractivity: 56.9893 cm^3
• Polarizability: 22.612776 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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