(2S)-N-acetyl-2-amino-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 109272
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: CC(=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• Canonical SMILES: N[C@H](C(=O)NC(=O)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C11H14N2O3/c1-7(14)13-11(16)10(12)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6,12H2,1H3,(H,13,14,16)/t10-/m0/s1
• InChIKey: UECDWMGGNAYEKF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-acetyl-2-amino-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-N-acetyl-2-amino-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-ACETYL-L-TYROSINEAMIDE

Database IDs

• CAS Number: 1948-71-6
• PubChem SID: 162094795
• PubChem CID: 18635875

CALCULATED PROPERTIES

• Acid pKa: 9.50119
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9242026
• LogD (pH = 7.4): -0.08245461
• Log P: -0.04428458
• Molar Refractivity: 58.4853 cm^3
• Polarizability: 22.965414 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210403

MP Biomedicals Rare Chemical collection