1-{[(tert-butoxy)carbonyl]amino}-3,6,9,12,15,18-hexaoxahenicosan-21-oic acid

• ChemBase ID: 141271
• Molecular Formular: C20H39NO10
• Molecular Mass: 453.52436
• Monoisotopic Mass: 453.25739645
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O
• Canonical SMILES: OC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H39NO10/c1-20(2,3)31-19(24)21-5-7-26-9-11-28-13-15-30-17-16-29-14-12-27-10-8-25-6-4-18(22)23/h4-17H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: FTTYOIHYERRXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-3,6,9,12,15,18-hexaoxahenicosan-21-oic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-3,6,9,12,15,18-hexaoxahenicosan-21-oic acid
• Synonyms: 21-(Boc-amino)-4,7,10,13,16,19-hexaoxaheneicosanoic acid; 21-(Boc-氨基)-4,7,10,13,16,19-六氧杂二十一碳酸

Database IDs

• CAS Number: 882847-13-4
• MDL Number: MFCD07781255
• PubChem SID: 162235506; 24863905
• PubChem CID: 2756002

CALCULATED PROPERTIES

• Acid pKa: 4.188047
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.030223
• LogD (pH = 7.4): -2.7417724
• Log P: 0.2997815
• Molar Refractivity: 111.8368 cm^3
• Polarizability: 44.35049 Å^3
• Polar Surface Area: 131.01 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (H-NMR)
• Grade: purum
• Empirical Formula (Hill Notation): C20H39NO10