2-[(2-ethoxyphenyl)formamido]-3-hydroxypropanoic acid

• ChemBase ID: 13878
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1(c(cccc1)OCC)C(=O)NC(C(=O)O)CO
• Canonical SMILES: CCOc1ccccc1C(=O)NC(C(=O)O)CO
• InChI: InChI=1S/C12H15NO5/c1-2-18-10-6-4-3-5-8(10)11(15)13-9(7-14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)
• InChIKey: UADGUCTUMSPQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethoxyphenyl)formamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[(2-ethoxyphenyl)formamido]-3-hydroxypropanoic acid
• Synonyms: 2-(2-Ethoxy-benzoylamino)-3-hydroxy-propionic acid

Database IDs

• MDL Number: MFCD00699858
• PubChem SID: 160977185
• PubChem CID: 3102728

CALCULATED PROPERTIES

• Acid pKa: 3.4053962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8358828
• LogD (pH = 7.4): -3.1550107
• Log P: 0.24653645
• Molar Refractivity: 63.3671 cm^3
• Polarizability: 24.284754 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