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

• ChemBase ID: 67890
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C(=O)([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N)O
• 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-/m0/s1
• InChIKey: GKZIWHRNKRBEOH-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-phenylpropanoic acid
• Synonyms: H-Phe-Phe-OH; L-Phenylalanyl-L-phenylalanine; Di-L-phenylalanine; Phe-Phe

Database IDs

• CAS Number: 2577-40-4
• EC Number: 219-930-5
• MDL Number: MFCD00063154
• PubChem SID: 24898504; 162033625
• PubChem CID: 6993090

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

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%
• Linear Formula: C6H5CH2CH(NH2)CONHCH(CH2C6H5)COOH · H2O