2-{[3,5-bis(decyloxy)phenyl](carboxymethyl)amino}acetic acid

• ChemBase ID: 153226
• Molecular Formular: C30H51NO6
• Molecular Mass: 521.72904
• Monoisotopic Mass: 521.37163836
• SMILES: CCCCCCCCCCOc1cc(cc(c1)OCCCCCCCCCC)N(CC(=O)O)CC(=O)O
• Canonical SMILES: CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(c1)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C30H51NO6/c1-3-5-7-9-11-13-15-17-19-36-27-21-26(31(24-29(32)33)25-30(34)35)22-28(23-27)37-20-18-16-14-12-10-8-6-4-2/h21-23H,3-20,24-25H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: SWOCSPJYINCHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3,5-bis(decyloxy)phenyl](carboxymethyl)amino}acetic acid
• IUPAC Traditional name: {[3,5-bis(decyloxy)phenyl](carboxymethyl)amino}acetic acid
• Synonyms: N-[3,5-Bis(decyloxy)phenyl]-N-(carboxymethyl)glycine; Ro 23-9358

Database IDs

• CAS Number: 153125-17-8
• MDL Number: MFCD00923024
• PubChem SID: 162247365
• PubChem CID: 192621

CALCULATED PROPERTIES

• Acid pKa: 3.3536015
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.0930715
• LogD (pH = 7.4): 2.1063983
• Log P: 8.7045355
• Molar Refractivity: 148.5414 cm^3
• Polarizability: 58.04211 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble16 mg/mL
• Apperance: white solid
• Melting Point: 99.5-110 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C30H51NO6

DETAILS

Sigma Aldrich - R0279

Biochem/physiol Actions
Diacylglycerol lipase inhibitor. Target for anti-obesity drugs.