(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid

• ChemBase ID: 39450
• Molecular Formular: C39H34N2O5
• Molecular Mass: 610.69766
• Monoisotopic Mass: 610.2467722
• SMILES: C(=O)(C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)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)24-30(25-37(43)44)40-38(45)46-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,30,35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t30-/m0/s1
• InChIKey: AOQYYASFUBPOHJ-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(triphenylmethylcarbamoyl)butanoic acid
• Synonyms: Fmoc-gamma-trityl-L-beta-homoasparagine; Fmoc-β-Homoasn(Trt)-OH; (S)-3-(Fmoc-amino)-N-trityl-valeric acid 5-amide; Nβ-Fmoc-Nδ-trityl-L-homoasparagine; Fmoc-β-Gln(Trt)-OH; (S)-3-(Fmoc-氨基)-N-三苯甲基-戊酸 5-酰胺; Nβ-Fmoc-Nδ-三苯甲基-L-高天冬酰胺

Database IDs

• CAS Number: 283160-20-3
• MDL Number: MFCD03427579
• PubChem SID: 24850665; 161002757
• PubChem CID: 2761511

CALCULATED PROPERTIES

• Acid pKa: 4.102616
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.6507697
• LogD (pH = 7.4): 3.9647195
• Log P: 7.0620174
• Molar Refractivity: 177.0059 cm^3
• Polarizability: 69.5311 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 12
• 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C39H34N2O5