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

• ChemBase ID: 132129
• Molecular Formular: C35H34N2O7
• Molecular Mass: 594.65366
• Monoisotopic Mass: 594.23660144
• SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H34N2O7/c1-42-24-15-11-22(12-16-24)33(23-13-17-25(43-2)18-14-23)37-32(38)20-19-31(34(39)40)36-35(41)44-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-18,30-31,33H,19-21H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)/t31-/m0/s1
• InChIKey: LATICJFEOIZOBM-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-{[bis(4-methoxyphenyl)methyl]carbamoyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-{[bis(4-methoxyphenyl)methyl]carbamoyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Nα-Fmoc-Nδ-(4,4′-dimethoxybenzhydryl)-L-glutamine; Fmoc-Gln(Dod)-OH; Nα-Fmoc-Nδ-(4,4′-二甲氧基二苯甲基)-L-谷氨酰胺

Database IDs

• CAS Number: 113534-17-1
• MDL Number: MFCD00065644
• Beilstein Number: 5204513
• PubChem SID: 162226406; 24871097
• PubChem CID: 14561589

CALCULATED PROPERTIES

• Acid pKa: 3.6084962
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4150996
• LogD (pH = 7.4): 1.96221
• Log P: 5.3022704
• Molar Refractivity: 163.9082 cm^3
• Polarizability: 64.94457 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• 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): C35H34N2O7