(2S)-3-(4-hydroxyphenyl)-2-formamidopropanoic acid

• ChemBase ID: 133498
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1cc(ccc1C[C@@H](C(=O)O)NC=O)O
• Canonical SMILES: O=CN[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
• InChIKey: ROUWPHMRHBMAFE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-formamidopropanoic acid
• IUPAC Traditional name: N-formyl-L-tyrosine
• Synonyms: N-Formyl-L-tyrosine

Database IDs

• CAS Number: 13200-86-7
• MDL Number: MFCD00021031
• PubChem SID: 24895001; 162227775
• PubChem CID: 13025455

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -1.3767295
• LogD (pH = 7.4): -2.811277
• Log P: 0.5441976
• Molar Refractivity: 52.0505 cm^3
• Polarizability: 20.094528 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5735364
• H Acceptors: 4

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

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