2-[(4-methoxyphenyl)[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]amino]acetic acid

• ChemBase ID: 36394
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(=O)(N1CCN(CCC1)C)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCCN(CC1)C)CC(=O)O
• InChI: InChI=1S/C17H25N3O4/c1-18-8-3-9-19(11-10-18)16(21)12-20(13-17(22)23)14-4-6-15(24-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,22,23)
• InChIKey: GIUXVEBYPFWNTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027685
• PubChem SID: 160999701
• PubChem CID: 25220069

CALCULATED PROPERTIES

• Acid pKa: 3.8024015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2983696
• LogD (pH = 7.4): -2.3666468
• Log P: -2.2958083
• Molar Refractivity: 91.6501 cm^3
• Polarizability: 34.95037 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false