1-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-3,6,9,12,15,18-hexaoxahenicosan-21-oic acid

• ChemBase ID: 143240
• Molecular Formular: C25H45N3O10S
• Molecular Mass: 579.7039
• Monoisotopic Mass: 579.28256566
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O)NC(=O)N2
• Canonical SMILES: O=C(NCCOCCOCCOCCOCCOCCOCCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C25H45N3O10S/c29-22(4-2-1-3-21-24-20(19-39-21)27-25(32)28-24)26-6-8-34-10-12-36-14-16-38-18-17-37-15-13-35-11-9-33-7-5-23(30)31/h20-21,24H,1-19H2,(H,26,29)(H,30,31)(H2,27,28,32)/t20-,21-,24-/m0/s1
• InChIKey: GHYXJSUVAMFUEB-HFMPRLQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-3,6,9,12,15,18-hexaoxahenicosan-21-oic acid
• IUPAC Traditional name: 1-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-3,6,9,12,15,18-hexaoxahenicosan-21-oic acid
• Synonyms: 21-[D(+)-Biotinylamino]-4,7,10,13,16,19-hexaoxaheneicosanoic acid; 21-[D(+)-生物素基氨基]-4,7,10,13,16,19-六氧杂二十一烷酸

Database IDs

• MDL Number: MFCD16875661
• PubChem SID: 162237461
• PubChem CID: 60146202

CALCULATED PROPERTIES

• Acid pKa: 4.1880603
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -2.160705
• LogD (pH = 7.4): -3.8722541
• Log P: -0.8306999
• Molar Refractivity: 143.8148 cm^3
• Polarizability: 56.83763 Å^3
• Polar Surface Area: 162.91 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C25H45N3O10S

DETAILS

Sigma Aldrich - 726265

Packaging
100 mg in glass bottle