(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38609
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: [C@H](CCNC(=O)OCC=C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: C=CCOC(=O)NCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H24N2O6/c1-2-13-30-22(28)24-12-11-20(21(26)27)25-23(29)31-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h2-10,19-20H,1,11-14H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
• InChIKey: YIVBOSPUFNDYMF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(N-gamma-allyloxycarbonyl)-L-alpha,gamma-diaminobutyric acid; Nα-Fmoc-Nγ-Alloc-L-2,4-diaminobutyric acid; Nγ-Alloc-Nα-Fmoc-L-2,4-diaminobutyric acid; Fmoc-Dab(Alloc)-OH; Nα-芴甲氧羰基-Nγ-烯丙氧羰基-L-2,4-二氨基丁酸; Nγ-Alloc-Nα-Fmoc-L-2,4-二氨基丁酸

Database IDs

• CAS Number: 204316-32-5
• MDL Number: MFCD00798634
• Beilstein Number: 9360954
• PubChem SID: 24888982; 161001916
• PubChem CID: 2756102

CALCULATED PROPERTIES

• Acid pKa: 3.6604483
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2838615
• LogD (pH = 7.4): -0.20010501
• Log P: 3.1208727
• Molar Refractivity: 112.8738 cm^3
• Polarizability: 44.87312 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C23H24N2O6

DETAILS

Sigma Aldrich - 88645

Packaging
1 g in poly tube