4-nitrophenyl (2S)-4-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate

• ChemBase ID: 156129
• Molecular Formular: C26H23N3O7
• Molecular Mass: 489.47672
• Monoisotopic Mass: 489.15360009
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CCC(=O)N)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])CCC(=O)N)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23N3O7/c27-24(30)14-13-23(25(31)36-17-11-9-16(10-12-17)29(33)34)28-26(32)35-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-15H2,(H2,27,30)(H,28,32)/t23-/m0/s1
• InChIKey: KLCANCMZDAZCCW-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-4-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-4-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate
• Synonyms: Fmoc-L-glutamine 4-nitrophenyl ester; Fmoc-Gln-ONp; Fmoc-L-谷氨酰胺 4-硝基苯酯

Database IDs

• CAS Number: 71989-21-4
• MDL Number: MFCD00057763
• Beilstein Number: 4619743
• PubChem SID: 162250267; 24871026
• PubChem CID: 13769975

CALCULATED PROPERTIES

• Acid pKa: 12.81877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6290603
• LogD (pH = 7.4): 3.629059
• Log P: 3.6290605
• Molar Refractivity: 129.0611 cm^3
• Polarizability: 50.595078 Å^3
• Polar Surface Area: 153.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

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)
• Grade: purum
• Empirical Formula (Hill Notation): C26H23N3O7