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

• ChemBase ID: 136664
• Molecular Formular: C39H34N2O5
• Molecular Mass: 611.6910689
• Monoisotopic Mass: 611.24380709
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)NC(=O)CC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][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/i40+1
• InChIKey: WDGICUODAOGOMO-HBCIYUMKSA-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: Fmoc-Gln(Trt)-OH-(amine-15N)

Database IDs

• MDL Number: MFCD20527188
• PubChem SID: 162230934
• PubChem CID: 71309968

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

• Mass Shift: M+1

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 611.67 by atom % calculation
• Empirical Formula (Hill Notation): C39H3415NNO5

DETAILS

Sigma Aldrich - 685496

包装
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