3-{[2-(2-methylpropoxy)phenyl]formamido}propanoic acid

• ChemBase ID: 180760
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(C(=O)NCCC(=O)O)c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C14H19NO4/c1-10(2)9-19-12-6-4-3-5-11(12)14(18)15-8-7-13(16)17/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: SDTVJQCHFJFBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-methylpropoxy)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-{[2-(2-methylpropoxy)phenyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164236670
• PubChem CID: 927492

CALCULATED PROPERTIES

• Acid pKa: 3.8010445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14799674
• LogD (pH = 7.4): -1.4127157
• Log P: 1.8491901
• Molar Refractivity: 71.0245 cm^3
• Polarizability: 27.27456 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds