(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 131591
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N
• Canonical SMILES: NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
• InChI: InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14)/t10-/m0/s1
• InChIKey: RJNKBEQRBIJDNM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-acetamido-3-(4-hydroxyphenyl)propanamide
• Synonyms: Nα-Acetyl-L-tyrosinamide; Nα-乙酰基-L-酪氨酰胺

Database IDs

• CAS Number: 1948-71-6
• EC Number: 217-756-4
• MDL Number: MFCD00002391
• Beilstein Number: 2216288
• PubChem SID: 162225869
• PubChem CID: 735956

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.21408916
• LogD (pH = 7.4): -0.21743453
• Log P: -0.21404628
• Molar Refractivity: 58.3632 cm^3
• Polarizability: 22.587582 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.503523
• H Acceptors: 3
• H Donor: 3

PROPERTIES

Physical Property

• Melting Point: 223-225 °C(lit.)
• Optical Rotation: [α]21/D +51°, c = 0.8 in H2O

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: 4-(HO)C6H4CH2CH(NHCOCH3)CONH2