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

• ChemBase ID: 3061
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1
• InChIKey: PQFMNVGMJJMLAE-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: tyrosinamide; L-tyrosinamide
• Synonyms: Tyrosinamide; L-Tyrosine amide; L-Tyrosinamide; L-Tyrosinamide; L-Tyrosinamide

Database IDs

• CAS Number: 4985-46-0
• MDL Number: MFCD00069935
• PubChem SID: 160966507; 24900175; 46507172
• PubChem CID: 151243

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518871
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.453741
• LogD (pH = 7.4): -0.7644294
• Log P: -0.19434658
• Molar Refractivity: 48.9194 cm^3
• Polarizability: 19.193182 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.65
• LOG S: -1.78
• Solubility (Water): 2.98e+00 g/l

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

DrugBank - DB03380

Drug information: experimental