(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(2,4,6-trimethoxyphenyl)methyl]carbamoyl}butanoic acid

• ChemBase ID: 152166
• Molecular Formular: C30H32N2O8
• Molecular Mass: 548.58368
• Monoisotopic Mass: 548.21586599
• SMILES: COc1cc(c(c(c1)OC)CNC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CNC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H32N2O8/c1-37-18-14-26(38-2)23(27(15-18)39-3)16-31-28(33)13-12-25(29(34)35)32-30(36)40-17-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)24/h4-11,14-15,24-25H,12-13,16-17H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)/t25-/m0/s1
• InChIKey: ORRRSRMARPWARV-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(2,4,6-trimethoxyphenyl)methyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(2,4,6-trimethoxyphenyl)methyl]carbamoyl}butanoic acid
• Synonyms: Nα-Fmoc-Nδ-(2,4,6-trimethoxybenzyl)-L-glutamine; Fmoc-Gln(Tmob)-OH; Nα-Fmoc-Nδ-(2,4,6-三甲氧基苄基)-L-谷氨酰胺

Database IDs

• CAS Number: 120658-64-2
• MDL Number: MFCD00153355
• PubChem SID: 24871120; 162246311
• PubChem CID: 14442897

CALCULATED PROPERTIES

• Acid pKa: 3.3138099
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1905949
• LogD (pH = 7.4): -0.06278536
• Log P: 3.3603592
• Molar Refractivity: 146.0886 cm^3
• Polarizability: 57.890835 Å^3
• Polar Surface Area: 132.42 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: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C30H32N2O8