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

• ChemBase ID: 815969
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N([C@@H](C)C(=O)O)[C@@H](CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](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-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid
• Synonyms: N-[(S)-(+)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL]-L-ALANINE

Database IDs

• CAS Number: 80828-26-8

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%