(2R)-2-amino-3-(4-aminophenyl)propanoic acid

• ChemBase ID: 77377
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: N[C@H](Cc1ccc(cc1)N)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m1/s1
• InChIKey: CMUHFUGDYMFHEI-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-aminophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-aminophenyl)propanoic acid
• Synonyms: 4-Amino-D-phenylalanine

Database IDs

• CAS Number: 102281-45-8
• MDL Number: MFCD00069926
• PubChem SID: 162042250
• PubChem CID: 1268124

CALCULATED PROPERTIES

• Acid pKa: 1.5364622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1933882
• LogD (pH = 7.4): -2.0189147
• Log P: -2.0212572
• Molar Refractivity: 49.8167 cm^3
• Polarizability: 19.034864 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant