(2S)-2-[(ethoxycarbonyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 140189
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: CCOC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C12H15NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
• InChIKey: YUBBGLSAFZJOMD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(ethoxycarbonyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(ethoxycarbonyl)amino]-3-phenylpropanoic acid
• Synonyms: N-Ethoxycarbonyl-L-phenylalanine; N-乙氧羰基-L-苯丙氨酸

Database IDs

• CAS Number: 19887-32-2
• MDL Number: MFCD00239447
• PubChem SID: 24868445; 162234433
• PubChem CID: 2817957

CALCULATED PROPERTIES

• Acid pKa: 3.9347696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3003603
• LogD (pH = 7.4): -1.3227205
• Log P: 1.8725607
• Molar Refractivity: 60.9323 cm^3
• Polarizability: 23.834217 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C(lit.)
• Optical Rotation: [α]20/D +25°, c = 2 in ethanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2CH(NHCO2C2H5)CO2H

DETAILS

Sigma Aldrich - 448966

Packaging
25 g in glass bottle