2-[(4-methoxyphenyl)({2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl})amino]acetic acid

• ChemBase ID: 36374
• Molecular Formular: C21H24N4O6
• Molecular Mass: 428.43846
• Monoisotopic Mass: 428.16958451
• SMILES: [N+](=O)(c1ccc(N2CCN(C(=O)CN(CC(=O)O)c3ccc(cc3)OC)CC2)cc1)[O-]
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])CC(=O)O
• InChI: InChI=1S/C21H24N4O6/c1-31-19-8-6-17(7-9-19)24(15-21(27)28)14-20(26)23-12-10-22(11-13-23)16-2-4-18(5-3-16)25(29)30/h2-9H,10-15H2,1H3,(H,27,28)
• InChIKey: YAPADTZCKBMPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)({2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl})amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)({2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl})amino]acetic acid
• Synonyms: ((4-Methoxyphenyl){2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl}amino)acetic acid

Database IDs

• MDL Number: MFCD12027664
• PubChem SID: 160999681
• PubChem CID: 25220048

CALCULATED PROPERTIES

• Acid pKa: 4.013949
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.7021129
• LogD (pH = 7.4): -0.95280266
• Log P: 2.1982186
• Molar Refractivity: 114.6079 cm^3
• Polarizability: 42.399128 Å^3
• Polar Surface Area: 119.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false