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

• ChemBase ID: 11447
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: N(C(C(=O)O)C(O)C)C(=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)NC(C(=O)O)C(O)C
• InChI: InChI=1S/C13H17NO5/c1-3-19-10-6-4-9(5-7-10)12(16)14-11(8(2)15)13(17)18/h4-8,11,15H,3H2,1-2H3,(H,14,16)(H,17,18)
• InChIKey: BXTMOOUVMOFGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethoxyphenyl)formamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-[(4-ethoxyphenyl)formamido]-3-hydroxybutanoic acid
• Synonyms: 2-(4-Ethoxy-benzoylamino)-3-hydroxy-butyric acid

Database IDs

• CAS Number: 436811-17-5
• MDL Number: MFCD00610448
• PubChem SID: 160974754
• PubChem CID: 3146271

CALCULATED PROPERTIES

• Acid pKa: 3.1855583
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6277813
• LogD (pH = 7.4): -2.7848456
• Log P: 0.66311145
• Molar Refractivity: 67.7859 cm^3
• Polarizability: 26.10657 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false