methyl (2S)-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanoate

• ChemBase ID: 120320
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)N1CCOCC1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O4/c1-20-14(18)13(11-12-5-3-2-4-6-12)16-15(19)17-7-9-21-10-8-17/h2-6,13H,7-11H2,1H3,(H,16,19)/t13-/m0/s1
• InChIKey: QWOZSUJMZCZYQN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoate
• Synonyms: (S)-methyl 2-(morpholine-4-carboxamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 162214673
• PubChem CID: 942961

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9376618
• Log P: 0.9376619
• Molar Refractivity: 76.8738 cm^3
• Polarizability: 30.01239 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.3103285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9376618