2-[(4-butoxyphenyl)formamido]-3-hydroxybutanoic acid

• ChemBase ID: 278489
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: N(C(C(=O)O)C(O)C)C(=O)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)NC(C(=O)O)C(O)C
• InChI: InChI=1S/C15H21NO5/c1-3-4-9-21-12-7-5-11(6-8-12)14(18)16-13(10(2)17)15(19)20/h5-8,10,13,17H,3-4,9H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: GOOSXQQWSZJUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-butoxyphenyl)formamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-[(4-butoxyphenyl)formamido]-3-hydroxybutanoic acid
• Synonyms: 2-[(4-butoxyphenyl)formamido]-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD00610451
• PubChem SID: 164334399
• PubChem CID: 24700824

CALCULATED PROPERTIES

• Acid pKa: 3.1854358
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.66080517
• LogD (pH = 7.4): -1.8177754
• Log P: 1.6302025
• Molar Refractivity: 76.9109 cm^3
• Polarizability: 29.76217 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%