3-hydroxy-2-{[2-(propan-2-yloxy)phenyl]formamido}propanoic acid

• ChemBase ID: 13880
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1(c(C(=O)NC(C(=O)O)CO)cccc1)OC(C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1ccccc1OC(C)C
• InChI: InChI=1S/C13H17NO5/c1-8(2)19-11-6-4-3-5-9(11)12(16)14-10(7-15)13(17)18/h3-6,8,10,15H,7H2,1-2H3,(H,14,16)(H,17,18)
• InChIKey: MUJFRZPEOVSUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-{[2-(propan-2-yloxy)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-hydroxy-2-[(2-isopropoxyphenyl)formamido]propanoic acid
• Synonyms: 3-Hydroxy-2-(2-isopropoxy-benzoylamino)-propionic acid

Database IDs

• MDL Number: MFCD00699860
• PubChem SID: 160977187
• PubChem CID: 3102730

CALCULATED PROPERTIES

• Acid pKa: 3.4908056
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3374062
• LogD (pH = 7.4): -2.715001
• Log P: 0.66311145
• Molar Refractivity: 67.7859 cm^3
• Polarizability: 26.10899 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