(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; butane-2,3-dione

• ChemBase ID: 108126
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: CC(=O)C(=O)C.N[C@@H](Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)O)N.CC(=O)C(=O)C
• InChI: InChI=1S/C9H11NO3.C4H6O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3(5)4(2)6/h1-4,8,11H,5,10H2,(H,12,13);1-2H3/t8-;/m0./s1
• InChIKey: NKPUGMVYFFLMJZ-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; butane-2,3-dione
• IUPAC Traditional name: L-tyrosine; diacetyl
• Synonyms: N-DIACETYL-L-TYROSINE

Database IDs

• PubChem SID: 162106111
• PubChem CID: 25021496

CALCULATED PROPERTIES

• Acid pKa: 1.9998473
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4884841
• LogD (pH = 7.4): -1.495157
• Log P: -1.488594
• Molar Refractivity: 47.0972 cm^3
• Polarizability: 18.512522 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206136

MP Biomedicals Rare Chemical collection