2-amino-3-phenylpentanedioic acid hydrochloride

• ChemBase ID: 198510
• Molecular Formular: C11H14ClNO4
• Molecular Mass: 259.68616
• Monoisotopic Mass: 259.06113561
• SMILES: C(C(C(=O)O)N)(CC(=O)O)c1ccccc1.Cl
• Canonical SMILES: OC(=O)CC(C(C(=O)O)N)c1ccccc1.Cl
• InChI: InChI=1S/C11H13NO4.ClH/c12-10(11(15)16)8(6-9(13)14)7-4-2-1-3-5-7;/h1-5,8,10H,6,12H2,(H,13,14)(H,15,16);1H
• InChIKey: URZJBFLJBRSQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenylpentanedioic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-phenylpentanedioic acid hydrochloride

Database IDs

• PubChem SID: 164254420
• PubChem CID: 52993848

CALCULATED PROPERTIES

• Acid pKa: 2.08988
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8121603
• LogD (pH = 7.4): -4.574087
• Log P: -1.7513733
• Molar Refractivity: 55.8543 cm^3
• Polarizability: 22.134136 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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