(2R)-2-({[(benzyloxy)carbonyl]amino}oxy)-3-phenylpropanoic acid

• ChemBase ID: 176597
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: c1(C[C@H](C(=O)O)ONC(=O)OCc2ccccc2)ccccc1
• Canonical SMILES: O=C(NO[C@@H](C(=O)O)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C17H17NO5/c19-16(20)15(11-13-7-3-1-4-8-13)23-18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m1/s1
• InChIKey: IFIDDJPVCPJIQZ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[(benzyloxy)carbonyl]amino}oxy)-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-({[(benzyloxy)carbonyl]amino}oxy)-3-phenylpropanoic acid
• Synonyms: (R)-α-[[[(Phenylmethoxy)carbonyl]amino]oxy]-benzenepropanoic Acid

Database IDs

• CAS Number: 49857-06-9
• PubChem SID: 164232507
• PubChem CID: 11001566

CALCULATED PROPERTIES

• Acid pKa: 3.668435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5620137
• LogD (pH = 7.4): 0.07181612
• Log P: 3.3913288
• Molar Refractivity: 82.1465 cm^3
• Polarizability: 32.25828 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator