2-[(4-methoxyphenyl)({[(morpholin-4-yl)carbamoyl]methyl})amino]acetic acid

• ChemBase ID: 36297
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: C(=O)(NN1CCOCC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NN1CCOCC1
• InChI: InChI=1S/C15H21N3O5/c1-22-13-4-2-12(3-5-13)17(11-15(20)21)10-14(19)16-18-6-8-23-9-7-18/h2-5H,6-11H2,1H3,(H,16,19)(H,20,21)
• InChIKey: BPJFTHJMOORUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)({[(morpholin-4-yl)carbamoyl]methyl})amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)({[(morpholin-4-yl)carbamoyl]methyl})amino]acetic acid
• Synonyms: {(4-Methoxyphenyl)[2-(morpholin-4-ylamino)-2-oxoethyl]amino}acetic acid

Database IDs

• MDL Number: MFCD12027586
• PubChem SID: 160999604
• PubChem CID: 25219971

CALCULATED PROPERTIES

• Acid pKa: 4.043367
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7445185
• LogD (pH = 7.4): -3.410283
• Log P: -0.27656358
• Molar Refractivity: 83.1091 cm^3
• Polarizability: 31.9218 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false