2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 134299
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)N
• Canonical SMILES: NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: VEYJKJORLPYVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: val-tyr
• Synonyms: Val-Tyr

Database IDs

• CAS Number: 3061-91-4
• MDL Number: MFCD00037182
• PubChem SID: 162228576; 24900753
• PubChem CID: 4065033

CALCULATED PROPERTIES

• Acid pKa: 3.6084535
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.141597
• LogD (pH = 7.4): -1.1703519
• Log P: -1.139411
• Molar Refractivity: 73.3902 cm^3
• Polarizability: 28.94229 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• 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