(4S)-3-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

• ChemBase ID: 798395
• Molecular Formular: C20H27N3O6
• Molecular Mass: 405.44488
• Monoisotopic Mass: 405.1899856
• SMILES: N1(C(=O)N([C@@H](C1)C(=O)O)C(=O)[C@@H](NC(CCc1ccccc1)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)C(N[C@H](C(=O)N1C(=O)N(C[C@H]1C(=O)O)C)C)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15?,16-/m0/s1
• InChIKey: KLZWOWYOHUKJIG-VFDRBLODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-3-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
• Synonyms: (s)-3-(n-((s)-1-ethoxycarbonyl-3-phenylpropyl)-l-alanyl)-1-methyl-2-oxoimidazoline-4-carboxylic acid

Database IDs

• CAS Number: 89371-37-9

CALCULATED PROPERTIES

• Acid pKa: 3.49404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5581398
• LogD (pH = 7.4): -1.8135221
• Log P: -0.23491833
• Molar Refractivity: 103.2039 cm^3
• Polarizability: 40.69094 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%