(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanoic acid

• ChemBase ID: 291690
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: O=C(O)[C@H](NC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m1/s1
• InChIKey: GKZIWHRNKRBEOH-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanoic acid
• Synonyms: (R)-2-((R)-2-Amino-3-phenylpropanamido)-3-phenylpropanoic acid

Database IDs

• CAS Number: 58607-69-5
• MDL Number: MFCD00237217
• PubChem SID: 180677221
• PubChem CID: 6426953

CALCULATED PROPERTIES

• Acid pKa: 3.7808945
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.068577714
• LogD (pH = 7.4): -0.15029895
• Log P: -0.066657424
• Molar Refractivity: 87.0327 cm^3
• Polarizability: 34.214634 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%