(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 102828
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C([C@H](Cc1ccc(cc1)O)N)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c19-15(10-13-6-8-14(21)9-7-13)17(22)20-16(18(23)24)11-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)/t15-,16-/m0/s1
• InChIKey: CGWAPUBOXJWXMS-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid
• Synonyms: TYR-PHE; L-TYROSYL-L-PHENYLALANINE

Database IDs

• CAS Number: 17355-11-2
• PubChem SID: 162090666
• PubChem CID: 7009600

CALCULATED PROPERTIES

• Acid pKa: 3.6449242
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.371727
• LogD (pH = 7.4): -0.45405263
• Log P: -0.37098312
• Molar Refractivity: 89.0136 cm^3
• Polarizability: 34.827168 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02103195

Purity: 99+%
Crystalline