(2S)-4-[(3-{2-[2-(3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}propoxy)ethoxy]ethoxy}propyl)carbamoyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 143281
• Molecular Formular: C40H55N5O10S
• Molecular Mass: 797.9572
• Monoisotopic Mass: 797.36696399
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)O
• Canonical SMILES: O=C(CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C40H55N5O10S/c46-35(14-6-5-13-34-37-33(26-56-34)43-39(50)45-37)41-17-7-19-52-21-23-54-24-22-53-20-8-18-42-36(47)16-15-32(38(48)49)44-40(51)55-25-31-29-11-3-1-9-27(29)28-10-2-4-12-30(28)31/h1-4,9-12,31-34,37H,5-8,13-26H2,(H,41,46)(H,42,47)(H,44,51)(H,48,49)(H2,43,45,50)/t32-,33-,34-,37-/m0/s1
• InChIKey: MGOWNVYDCIBVKC-FNHRVDEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3-{2-[2-(3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}propoxy)ethoxy]ethoxy}propyl)carbamoyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-[(3-{2-[2-(3-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}propoxy)ethoxy]ethoxy}propyl)carbamoyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: N-α-Fmoc-N-γ-(N-biotinyl-3-(2-(2-(3-aminopropyloxy)ethoxy)ethoxy)propyl)-L-glutamine; Fmoc-Glu(biotinyl-PEG)-OH; Fmoc-Gln(biotinyl-PEG)-OH

Database IDs

• CAS Number: 817169-73-6
• MDL Number: MFCD18782826
• PubChem SID: 162237502
• PubChem CID: 71310913

CALCULATED PROPERTIES

• Acid pKa: 3.7272332
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.12009702
• LogD (pH = 7.4): -1.6418251
• Log P: 1.652525
• Molar Refractivity: 209.7485 cm^3
• Polarizability: 83.03084 Å^3
• Polar Surface Area: 202.65 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -13.5±1.0°, c = 1 in DMF

Safety Information

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

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C40H55N5O10S

DETAILS

Sigma Aldrich - 728063

Packaging
250 mg in glass bottle