(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpent-4-enoic acid

• ChemBase ID: 158291
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1ccc(cc1)/C=C/C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C/C=C/c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: ZFMHHKMOLFNMMV-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpent-4-enoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpent-4-enoic acid
• Synonyms: (S)-2-(Fmoc-amino)-5-phenyl-4-pentenoicacid; Fmoc-3-styryl-L-alanine; Fmoc-β-styryl-Ala-OH; (S)-2-(Fmoc-氨基)-5-苯基-4-戊烯酸; Fmoc-3-苯乙烯基-L-丙氨酸; Fmoc-β-苯乙烯基-Ala-OH

Database IDs

• CAS Number: 159610-82-9
• MDL Number: MFCD01311748
• PubChem SID: 162252427; 24845015
• PubChem CID: 7006540

CALCULATED PROPERTIES

• Acid pKa: 3.8953118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7013447
• LogD (pH = 7.4): 2.095552
• Log P: 5.311559
• Molar Refractivity: 119.5147 cm^3
• Polarizability: 47.127583 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C26H23NO4