3-hydroxy-2-[(2-propoxyphenyl)formamido]propanoic acid

• ChemBase ID: 13879
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1(c(cccc1)OCCC)C(=O)NC(C(=O)O)CO
• Canonical SMILES: CCCOc1ccccc1C(=O)NC(C(=O)O)CO
• InChI: InChI=1S/C13H17NO5/c1-2-7-19-11-6-4-3-5-9(11)12(16)14-10(8-15)13(17)18/h3-6,10,15H,2,7-8H2,1H3,(H,14,16)(H,17,18)
• InChIKey: TZHNWDHTYUDXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(2-propoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-hydroxy-2-[(2-propoxyphenyl)formamido]propanoic acid
• Synonyms: 3-Hydroxy-2-(2-propoxy-benzoylamino)-propionic acid

Database IDs

• MDL Number: MFCD00699859
• PubChem SID: 160977186
• PubChem CID: 3102729

CALCULATED PROPERTIES

• Acid pKa: 3.3127577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4016901
• LogD (pH = 7.4): -2.6543105
• Log P: 0.7690588
• Molar Refractivity: 67.8911 cm^3
• Polarizability: 26.109121 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