(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[(triphenylmethyl)carbamoyl]pentanoic acid

• ChemBase ID: 39462
• Molecular Formular: C40H36N2O5
• Molecular Mass: 624.72424
• Monoisotopic Mass: 624.26242226
• SMILES: N(C(=O)CC[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H36N2O5/c43-37(42-40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-31(26-38(44)45)41-39(46)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36H,24-27H2,(H,41,46)(H,42,43)(H,44,45)/t31-/m0/s1
• InChIKey: YWEDBQXENWAMAS-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[(triphenylmethyl)carbamoyl]pentanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(triphenylmethylcarbamoyl)pentanoic acid
• Synonyms: Fmoc-Nd-trityl-L-beta-homoglutamine; (S)-3-(Fmoc-amino)-N-trityl-adipic acid 6-amide; Nβ-Fmoc-Nε-trityl-L-homoglutamine; Fmoc-β-Homogln(Trt)-OH; (S)-3-(Fmoc-氨基)-N-三苯甲基-己二酸 6-酰胺; Nβ-Fmoc-Nε-三苯甲基-L-高谷氨酰胺

Database IDs

• CAS Number: 401915-55-7
• MDL Number: MFCD03427580
• Beilstein Number: 9601212
• PubChem SID: 24883143; 161002769
• PubChem CID: 2761519

CALCULATED PROPERTIES

• Acid pKa: 3.9651642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.8077164
• LogD (pH = 7.4): 4.171961
• Log P: 7.3506784
• Molar Refractivity: 181.7609 cm^3
• Polarizability: 71.37619 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C40H36N2O5

DETAILS

Sigma Aldrich - 64179

Packaging
250 mg in poly bottle