9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-1-oxo-4-[(triphenylmethyl)carbamoyl]butan-2-yl]carbamate

• ChemBase ID: 64972
• Molecular Formular: C45H37N5O4
• Molecular Mass: 711.80638
• Monoisotopic Mass: 711.28455469
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)n1nnc2c1cccc2)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C45H37N5O4/c51-42(47-45(31-16-4-1-5-17-31,32-18-6-2-7-19-32)33-20-8-3-9-21-33)29-28-40(43(52)50-41-27-15-14-26-39(41)48-49-50)46-44(53)54-30-38-36-24-12-10-22-34(36)35-23-11-13-25-37(35)38/h1-27,38,40H,28-30H2,(H,46,53)(H,47,51)/t40-/m0/s1
• InChIKey: ZLCVVUWNCORIMN-FAIXQHPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-1-oxo-4-[(triphenylmethyl)carbamoyl]butan-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S)-1-(1,2,3-benzotriazol-1-yl)-1-oxo-4-(triphenylmethylcarbamoyl)butan-2-yl]carbamate
• Synonyms: Fmoc-Gln(trt)-Bt

Database IDs

• CAS Number: 1155875-65-2
• MDL Number: MFCD12912216
• PubChem SID: 162030711
• PubChem CID: 56924157

CALCULATED PROPERTIES

• Acid pKa: 11.960504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 8.1102915
• LogD (pH = 7.4): 8.110281
• Log P: 8.110292
• Molar Refractivity: 207.8213 cm^3
• Polarizability: 82.16832 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%