2-(2-{[4-(2-methylpropoxy)phenyl]formamido}acetamido)acetic acid

• ChemBase ID: 182698
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: C(=O)(NCC(=O)NCC(=O)O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C15H20N2O5/c1-10(2)9-22-12-5-3-11(4-6-12)15(21)17-7-13(18)16-8-14(19)20/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: QRCMZLMNVCQNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(2-methylpropoxy)phenyl]formamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{[4-(2-methylpropoxy)phenyl]formamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164238608
• PubChem CID: 1753884

CALCULATED PROPERTIES

• Acid pKa: 3.2819855
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6930529
• LogD (pH = 7.4): -2.9229617
• Log P: 0.5068942
• Molar Refractivity: 79.1286 cm^3
• Polarizability: 30.380613 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds