(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(prop-2-en-1-yloxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 139186
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: C=CCOC(=O)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: C=CCOC(=O)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H26N2O6/c1-2-14-31-23(29)25-13-7-12-21(22(27)28)26-24(30)32-15-20-18-10-5-3-8-16(18)17-9-4-6-11-19(17)20/h2-6,8-11,20-21H,1,7,12-15H2,(H,25,29)(H,26,30)(H,27,28)/t21-/m0/s1
• InChIKey: RXLIOYNXBHZZBI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(prop-2-en-1-yloxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(prop-2-en-1-yloxy)carbonyl]amino}pentanoic acid
• Synonyms: Nα-Fmoc-Nδ-Alloc-L-ornithine; Nδ-Alloc-Nα-Fmoc-L-ornithine; Fmoc-Orn(Alloc)-OH; Nα-芴甲氧羰基-Nδ-烯丙氧基羰基-L-鸟氨酸; Nδ-Alloc-Nα-Fmoc-L-鸟氨酸

Database IDs

• CAS Number: 147290-11-7
• MDL Number: MFCD00798637
• Beilstein Number: 9363700
• PubChem SID: 162233434; 24886450
• PubChem CID: 2756120

CALCULATED PROPERTIES

• Acid pKa: 3.674491
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8147867
• LogD (pH = 7.4): 0.3226642
• Log P: 3.6382353
• Molar Refractivity: 117.5184 cm^3
• Polarizability: 46.711792 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C24H26N2O6