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

• ChemBase ID: 102830
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: CC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: O=C(C(Cc1ccc(cc1)O)N)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)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: OYOQKMOWUDVWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
• Synonyms: TYR-VAL

Database IDs

• CAS Number: 17355-09-8
• PubChem SID: 162090648
• PubChem CID: 14767562

CALCULATED PROPERTIES

• Acid pKa: 3.6762154
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.140688
• LogD (pH = 7.4): -1.22265
• Log P: -1.1396918
• Molar Refractivity: 73.3902 cm^3
• Polarizability: 28.942297 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02103197

Crystalline