(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38602
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: [C@H](CNC(=O)OCC=C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: C=CCOC(=O)NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H22N2O6/c1-2-11-29-21(27)23-12-19(20(25)26)24-22(28)30-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,1,11-13H2,(H,23,27)(H,24,28)(H,25,26)/t19-/m0/s1
• InChIKey: MPVGCCAXXFLGIU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-(N-beta-allyloxycarbonyl)-L-alpha,beta-diaminopropionic acid; Nα-Fmoc-Nβ-Alloc-L-2,3-diaminopropionic acid; Nβ-Alloc-Nα-Fmoc-L-2,3-diaminopropionic acid; Nβ-Allyloxycarbonyl-Nα-Fmoc-L-2,3-diaminopropionic acid; Fmoc-Dap(Alloc)-OH; Nβ-Alloc-Nα-Fmoc-L-2,3-二氨基丙酸; Nβ-烯丙氧基羰基-Nα-Fmoc-L-2,3-二氨基丙酸; N-芴甲氧羰基-3-[[(烯丙氧基)羰基]氨基]-L-丙氨酸

Database IDs

• CAS Number: 188970-92-5
• MDL Number: MFCD00273468
• Beilstein Number: 9161065
• PubChem SID: 161001909; 24871131
• PubChem CID: 2756107

CALCULATED PROPERTIES

• Acid pKa: 3.67292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2359469
• LogD (pH = 7.4): -0.25526845
• Log P: 3.0609128
• Molar Refractivity: 108.0084 cm^3
• Polarizability: 43.035072 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• 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: ≥98.5% (HPLC)
• Empirical Formula (Hill Notation): C22H22N2O6

DETAILS

Sigma Aldrich - 47546

Packaging
250 mg in glass bottle