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

• ChemBase ID: 131068
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: CC(C)CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: AUEJLPRZGVVDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoic acid
• IUPAC Traditional name: tyr-leu
• Synonyms: Tyr-Leu

Database IDs

• CAS Number: 17355-10-1
• MDL Number: MFCD00037194
• PubChem SID: 24900608; 162225346
• PubChem CID: 4466134

CALCULATED PROPERTIES

• Acid pKa: 3.736668
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.77435136
• LogD (pH = 7.4): -0.85553205
• Log P: -0.7728142
• Molar Refractivity: 78.0682 cm^3
• Polarizability: 30.776423 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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