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

• ChemBase ID: 36381
• Molecular Formular: C20H29N3O6
• Molecular Mass: 407.46076
• Monoisotopic Mass: 407.20563566
• SMILES: C(=O)(N1CCN(C(=O)CN(CC(=O)O)c2ccc(cc2)OC)CC1)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCN(CC1)C(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C20H29N3O6/c1-20(2,3)29-19(27)22-11-9-21(10-12-22)17(24)13-23(14-18(25)26)15-5-7-16(28-4)8-6-15/h5-8H,9-14H2,1-4H3,(H,25,26)
• InChIKey: FVXAAHQVOGNGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-oxoethyl)(4-methoxyphenyl)amino]acetic acid
• IUPAC Traditional name: ({2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-2-oxoethyl}(4-methoxyphenyl)amino)acetic acid
• Synonyms: [{2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-2-oxoethyl}(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027671
• PubChem SID: 160999688
• PubChem CID: 25220055

CALCULATED PROPERTIES

• Acid pKa: 4.081095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1645372
• LogD (pH = 7.4): -1.8434672
• Log P: 1.2672592
• Molar Refractivity: 106.4851 cm^3
• Polarizability: 40.914394 Å^3
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false