(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(prop-2-en-1-yloxy)phenyl]propanoic acid

• ChemBase ID: 152377
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: C=CCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: C=CCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H25NO5/c1-2-15-32-19-13-11-18(12-14-19)16-25(26(29)30)28-27(31)33-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h2-14,24-25H,1,15-17H2,(H,28,31)(H,29,30)/t25-/m0/s1
• InChIKey: AQUXDQFCBLRIRE-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(prop-2-en-1-yloxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(prop-2-en-1-yloxy)phenyl]propanoic acid
• Synonyms: Fmoc-O-allyl-L-tyrosine; Fmoc-Tyr(All)-OH; Fmoc-O-烯丙基-L-酪氨酸

Database IDs

• CAS Number: 146982-30-1
• MDL Number: MFCD00273461
• Beilstein Number: 9017221
• PubChem SID: 24871077; 162246522
• PubChem CID: 16213169

CALCULATED PROPERTIES

• Acid pKa: 3.6531713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4311836
• LogD (pH = 7.4): 1.9514848
• Log P: 5.275222
• Molar Refractivity: 124.822 cm^3
• Polarizability: 49.554012 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• 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: ≥96.0%
• Empirical Formula (Hill Notation): C27H25NO5

DETAILS

Sigma Aldrich - 47509

Packaging
5 g in poly bottle