2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid

• ChemBase ID: 302578
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)NC(C)C(=O)O
• Canonical SMILES: CCOC(=O)[C@@H](NC(C(=O)O)C)CCc1ccccc1
• InChI: InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11?,13-/m0/s1
• InChIKey: CEIWXEQZZZHLDM-YUZLPWPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid
• IUPAC Traditional name: 2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid
• Synonyms: N-[1-(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine; N-[1-(S)-乙氧羰基-4-苄丙基]-L-丙氨酸

Database IDs

• CAS Number: 82717-96-2
• EC Number: 000-000-0
• MDL Number: MFCD00209976
• Beilstein Number: 3619501

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.2602518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97740525
• LogD (pH = 7.4): -0.46684456
• Log P: 1.1734784
• Molar Refractivity: 74.5881 cm^3
• Polarizability: 29.715288 Å^3
• Polar Surface Area: 75.63 Å^2

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%