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

• ChemBase ID: 102078
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: N[C@@H](Cc1cc(N)c(O)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)N)O)N
• InChI: InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1
• InChIKey: POGSZHUEECCEAP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid
• Synonyms: 3-AMINO-L-TYROSINE DIHYDROCHLORIDE MONOHYDRATE

Database IDs

• CAS Number: 23279-22-3
• EC Number: 245-552-5
• PubChem SID: 162088588
• PubChem CID: 160450

CALCULATED PROPERTIES

• Acid pKa: 1.2402794
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.466823
• LogD (pH = 7.4): -2.3239548
• Log P: -2.324949
• Molar Refractivity: 51.7976 cm^3
• Polarizability: 19.671633 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C (decomposes)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02100069

Dihydrochloride