2-{[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid

• ChemBase ID: 36388
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: N1(C(=O)CN(CC(=O)O)c2ccc(cc2)OC)CC(OC(C1)C)C
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CC(C)OC(C1)C)CC(=O)O
• InChI: InChI=1S/C17H24N2O5/c1-12-8-19(9-13(2)24-12)16(20)10-18(11-17(21)22)14-4-6-15(23-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)
• InChIKey: VGAHTWROKUMTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid
• IUPAC Traditional name: {[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl]-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027678
• PubChem SID: 160999695
• PubChem CID: 25220062

CALCULATED PROPERTIES

• Acid pKa: 4.1380253
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24286039
• LogD (pH = 7.4): -1.9400076
• Log P: 1.1346442
• Molar Refractivity: 88.6467 cm^3
• Polarizability: 34.146027 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false