2-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}amino)acetic acid

• ChemBase ID: 790797
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C15H20N2O4/c1-10-8-17(9-11(2)21-10)15(20)12-4-3-5-13(6-12)16-7-14(18)19/h3-6,10-11,16H,7-9H2,1-2H3,(H,18,19)/t10-,11+
• InChIKey: IIAOSGHVJQNSBU-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}amino)acetic acid
• Synonyms: [(3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.36155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90118635
• LogD (pH = 7.4): -2.4150324
• Log P: 0.13982637
• Molar Refractivity: 79.1203 cm^3
• Polarizability: 29.561573 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.46
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4