2-amino-3-[2-(2-amino-2-carboxyethyl)phenyl]propanoic acid dihydrochloride

• ChemBase ID: 203464
• Molecular Formular: C12H18Cl2N2O4
• Molecular Mass: 325.18832
• Monoisotopic Mass: 324.06436243
• SMILES: C(=O)(C(Cc1c(CC(C(=O)O)N)cccc1)N)O.Cl.Cl
• Canonical SMILES: NC(C(=O)O)Cc1ccccc1CC(C(=O)O)N.Cl.Cl
• InChI: InChI=1S/C12H16N2O4.2ClH/c13-9(11(15)16)5-7-3-1-2-4-8(7)6-10(14)12(17)18;;/h1-4,9-10H,5-6,13-14H2,(H,15,16)(H,17,18);2*1H
• InChIKey: FJNHNUDINDSQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[2-(2-amino-2-carboxyethyl)phenyl]propanoic acid dihydrochloride
• IUPAC Traditional name: 2-amino-3-[2-(2-amino-2-carboxyethyl)phenyl]propanoic acid dihydrochloride

Database IDs

• PubChem SID: 164259374
• PubChem CID: 52993943

CALCULATED PROPERTIES

• Acid pKa: 1.8469514
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.3426995
• LogD (pH = 7.4): -4.3497963
• Log P: -4.342631
• Molar Refractivity: 64.1746 cm^3
• Polarizability: 25.491444 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds