sodium 2-[(4-methoxyphenyl)formamido]-4-methylpentanoate

• ChemBase ID: 11367
• Molecular Formular: C14H18NNaO4
• Molecular Mass: 287.28679
• Monoisotopic Mass: 287.11335234
• SMILES: C(=O)(NC(C(=O)[O-])CC(C)C)c1ccc(cc1)OC.[Na+]
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(=O)[O-])CC(C)C.[Na+]
• InChI: InChI=1S/C14H19NO4.Na/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10;/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18);/q;+1/p-1
• InChIKey: UEPVUBVKJVQFOJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-methoxyphenyl)formamido]-4-methylpentanoate
• IUPAC Traditional name: sodium 2-[(4-methoxyphenyl)formamido]-4-methylpentanoate
• Synonyms: 2-(4-Methoxy-benzoylamino)-4-methyl-pentanoic acid sodium salt

Database IDs

• MDL Number: MFCD07021249
• PubChem SID: 160974674
• PubChem CID: 45074758

CALCULATED PROPERTIES

• Acid pKa: 3.5034847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20239674
• LogD (pH = 7.4): -1.1836017
• Log P: 2.1907487
• Molar Refractivity: 81.5855 cm^3
• Polarizability: 27.159204 Å^3
• Polar Surface Area: 78.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false