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

• ChemBase ID: 13881
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1(c(cccc1)OCC(C)C)C(=O)NC(C(=O)O)CO
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1ccccc1OCC(C)C
• InChI: InChI=1S/C14H19NO5/c1-9(2)8-20-12-6-4-3-5-10(12)13(17)15-11(7-16)14(18)19/h3-6,9,11,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: ANAOXQPNAIEGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-{[2-(2-methylpropoxy)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-hydroxy-2-{[2-(2-methylpropoxy)phenyl]formamido}propanoic acid
• Synonyms: 3-Hydroxy-2-(2-isobutoxy-benzoylamino)-propionic acid

Database IDs

• MDL Number: MFCD00699862
• PubChem SID: 160977188
• PubChem CID: 3102731

CALCULATED PROPERTIES

• Acid pKa: 3.2299163
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1151212
• LogD (pH = 7.4): -2.3059993
• Log P: 1.1340317
• Molar Refractivity: 72.3627 cm^3
• Polarizability: 27.935907 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false