(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid

• ChemBase ID: 131851
• Molecular Formular: C39H34N2O5
• Molecular Mass: 610.69766
• Monoisotopic Mass: 610.2467722
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)25-24-35(37(43)44)40-38(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t35-/m0/s1
• InChIKey: WDGICUODAOGOMO-DHUJRADRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(triphenylmethylcarbamoyl)butanoic acid
• Synonyms: Nα-Fmoc-Nδ-trityl-L-glutamine; Fmoc-Gln(Trt)-OH; (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid; Nα-Fmoc-Nδ-三苯甲基-L-谷氨酰胺

Database IDs

• CAS Number: 132327-80-1
• MDL Number: MFCD00077056
• Beilstein Number: 4343953
• PubChem SID: 24871299; 162226128
• PubChem CID: 10919157

CALCULATED PROPERTIES

• Acid pKa: 3.672639
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.4406104
• LogD (pH = 7.4): 3.949557
• Log P: 7.265855
• Molar Refractivity: 177.1366 cm^3
• Polarizability: 69.5311 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -14.0±1.5°, c = 1% in DMF
• Hydrophobicity(logP): 6.718

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43-53
• Safety Statements: 24-37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H413
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C39H34N2O5

DETAILS

Sigma Aldrich - 47674

Packaging
5, 25 g in glass bottle