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

• ChemBase ID: 136804
• Molecular Formular: C11H16N2O5
• Molecular Mass: 256.25514
• Monoisotopic Mass: 256.10592162
• SMILES: c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O.O
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O.O
• InChI: InChI=1S/C11H14N2O4.H2O/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);1H2/t9-;/m0./s1
• InChIKey: HWTGMUQZDXXXDC-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid hydrate
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid hydrate
• Synonyms: Glycyl-L-tyrosine hydrate; 甘氨酰-L-酪氨酸 水合物

Database IDs

• CAS Number: 312693-80-4
• MDL Number: MFCD00149560
• PubChem SID: 162231073
• PubChem CID: 24208749

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

• Optical Rotation: [α]25/D +41°, c = 1 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: 4-(HO)C6H4CH2CH(NHCOCH2NH2)CO2H·xH2O