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

• ChemBase ID: 151778
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: c1ccc(cc1)C[C@@H](C(=O)NCC(=O)O)N.O
• Canonical SMILES: N[C@H](C(=O)NCC(=O)O)Cc1ccccc1.O
• InChI: InChI=1S/C11H14N2O3.H2O/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);1H2/t9-;/m0./s1
• InChIKey: QNLAQUFDXQTNOW-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-phenylpropanamido]acetic acid hydrate
• IUPAC Traditional name: [(2S)-2-amino-3-phenylpropanamido]acetic acid hydrate
• Synonyms: L-Phenylalanyl-glycine hydrate; Phe-Gly hydrate; L-苯丙氨酰-甘氨酸 水合物; Phe-Gly 水合物

Database IDs

• CAS Number: 721-90-4
• MDL Number: MFCD00150303
• Beilstein Number: 2218143
• PubChem SID: 24887258; 162245925
• PubChem CID: 51063237

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

Physical Property

• Melting Point: ~260 °C (dec.)
• Optical Rotation: [α]20/D +103±3°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (dried material)
• Impurities: ≤5% ethanol; ≤5% water
• Linear Formula: C6H5CH2CH(NH2)CONHCH2COOH · aq

DETAILS

Sigma Aldrich - 78110

Packaging
250 mg in glass bottle