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

• ChemBase ID: 104620
• Molecular Formular: C12H16N2O5
• Molecular Mass: 268.26584
• Monoisotopic Mass: 268.10592162
• SMILES: NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: OCC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)N
• InChI: InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)
• InChIKey: MALNXHYEPCSPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: SER-TYR; Ser-Tyr

Database IDs

• CAS Number: 21435-27-8
• MDL Number: MFCD00037816
• PubChem SID: 24899782; 162091680
• PubChem CID: 4575735

CALCULATED PROPERTIES

• Acid pKa: 3.3582072
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.0738652
• LogD (pH = 7.4): -3.1966438
• Log P: -3.0761228
• Molar Refractivity: 65.9383 cm^3
• Polarizability: 25.947859 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H16N2O5