(2R)-3-{[2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-hexadecanamidopropanoic acid

• ChemBase ID: 141219
• Molecular Formular: C54H103NO7S
• Molecular Mass: 910.46312
• Monoisotopic Mass: 909.74552564
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CSC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H103NO7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(56)55-50(54(59)60)48-63-47-49(62-53(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-61-52(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H,55,56)(H,59,60)/t49?,50-/m0/s1
• InChIKey: PZFZLRNAOHUQPH-GOOVXGPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{[2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-hexadecanamidopropanoic acid
• IUPAC Traditional name: (2R)-3-{[2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-hexadecanamidopropanoic acid
• Synonyms: N-α-Palmitoyl-S-[2,3-bis(palmitoyloxy)-(2RS)-propyl]-L-cysteine; Palmitoyl-Cys((RS)-2,3-di(palmitoyloxy)-propyl)-OH; Pam3-Cys-OH; N-α-棕榈酰-S-[2,3-双(棕榈酰氧基)-(2RS)-丙基]-L-半胱氨酸; 棕榈酰-Cys((RS)-2,3-二(棕榈酰氧基)-丙基)-OH

Database IDs

• CAS Number: 87420-41-5
• MDL Number: MFCD00153468
• PubChem SID: 24885087; 162235454
• PubChem CID: 135926

CALCULATED PROPERTIES

• Acid pKa: 3.5556264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 16.479448
• LogD (pH = 7.4): 15.0595875
• Log P: 18.41761
• Molar Refractivity: 266.3991 cm^3
• Polarizability: 106.50176 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C54H103NO7S

DETAILS

Sigma Aldrich - 670820

Packaging
250 mg in poly bottle