2-[(2S)-2-amino-3-phenylpropanamido]acetic acid

• ChemBase ID: 102690
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
• Canonical SMILES: N[C@H](C(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
• InChIKey: GLUBLISJVJFHQS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-phenylpropanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-amino-3-phenylpropanamido]acetic acid
• Synonyms: PHE-GLY; L-PHENYLALANYLGLYCINE

Database IDs

• CAS Number: 721-90-4
• PubChem SID: 162088497
• PubChem CID: 6992304

CALCULATED PROPERTIES

• Acid pKa: 3.7090223
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.293347
• LogD (pH = 7.4): -2.3760197
• Log P: -2.2921264
• Molar Refractivity: 57.9198 cm^3
• Polarizability: 22.80492 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02102635

Crystaline