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

• ChemBase ID: 140707
• Molecular Formular: C16H31NO8
• Molecular Mass: 365.41924
• Monoisotopic Mass: 365.20496696
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)O
• Canonical SMILES: OC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H31NO8/c1-16(2,3)25-15(20)17-5-7-22-9-11-24-13-12-23-10-8-21-6-4-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: YEIYIPDFZMLJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-3,6,9,12-tetraoxapentadecan-15-oic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-3,6,9,12-tetraoxapentadecan-15-oic acid
• Synonyms: 15-(Boc-amino)-4,7,10,13-tetraoxapentadecanoic acid; 15-(Boc-氨基)-4,7,10,13-四氧杂十五烷酸

Database IDs

• MDL Number: MFCD07781254
• PubChem SID: 24858736; 162234947
• PubChem CID: 2756001

CALCULATED PROPERTIES

• Acid pKa: 4.188047
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.93627197
• LogD (pH = 7.4): -2.6478214
• Log P: 0.39373252
• Molar Refractivity: 89.7498 cm^3
• Polarizability: 35.56513 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

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: ≥97.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C16H31NO8