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

• ChemBase ID: 107411
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
• InChIKey: XBGGUPMXALFZOT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: GLYCYL-L-TYROSINE; Glycyl-L-tyrosine; Gly-Tyr; 甘氨酰-L-酪氨酸

Database IDs

• CAS Number: 658-79-7
• EC Number: 211-525-1
• MDL Number: MFCD00008126
• Beilstein Number: 2700715
• PubChem SID: 24895127; 162093453; 24873366
• PubChem CID: 92829

CALCULATED PROPERTIES

• Acid pKa: 3.396723
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5961897
• LogD (pH = 7.4): -2.6642253
• Log P: -2.5963757
• Molar Refractivity: 59.9007 cm^3
• Polarizability: 23.449759 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-285 °C (dec.)
• Optical Rotation: [α]20/D +42±2°, c = 1% in H2O

Safety Information

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

Product Information

• Purity: ≥98.0% (calc. based on dry substance, NT)
• Grade: purum
• Impurities: 1-2 mol Wasser
• Linear Formula: NH2CH2CONHCH(COOH)CH2C6H4OH

DETAILS

MP Biomedicals - 05203596

MP Biomedicals Rare Chemical collection