2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid

• ChemBase ID: 102831
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: O=C(O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
• Canonical SMILES: OC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1
• InChIKey: HPYDSVWYXXKHRD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid
• Synonyms: TYR-GLY; L-TYROSYLGLYCINE; L-TYROSYL-GLYCINE

Database IDs

• CAS Number: 673-08-5
• PubChem SID: 162088770
• PubChem CID: 7021854

CALCULATED PROPERTIES

• Acid pKa: 3.5147774
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5963664
• LogD (pH = 7.4): -2.6798975
• Log P: -2.5964978
• Molar Refractivity: 59.9007 cm^3
• Polarizability: 23.449766 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 02103200

Crystalline