4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid

• ChemBase ID: 131475
• Molecular Formular: C37H66N4O12
• Molecular Mass: 758.93954
• Monoisotopic Mass: 758.46772357
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(C=O)NC(=O)C)OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(NC(=O)C)C=O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)C)C)O)O
• InChI: InChI=1S/C37H66N4O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(47)52-24-30(44)33(48)34(29(23-42)40-27(4)43)53-26(3)37(51)39-25(2)36(50)41-28(35(38)49)21-22-31(45)46/h23,25-26,28-30,33-34,44,48H,5-22,24H2,1-4H3,(H2,38,49)(H,39,51)(H,40,43)(H,41,50)(H,45,46)
• InChIKey: IQNQAWNXMSAMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid
• IUPAC Traditional name: 4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid
• Synonyms: N-Acetylmuramyl-6-O-stearoyl-L-alanyl-D-isoglutamine

Database IDs

• CAS Number: 60398-08-5
• MDL Number: MFCD00134835
• PubChem SID: 162225753
• PubChem CID: 4466131

CALCULATED PROPERTIES

• Acid pKa: 4.0531354
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.95199895
• LogD (pH = 7.4): -0.717316
• Log P: 2.4105382
• Molar Refractivity: 193.7774 cm^3
• Polarizability: 77.18313 Å^3
• Polar Surface Area: 260.75 Å^2
• Rotatable Bonds: 34
• 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
• Storage Temperature: -20°C