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

• ChemBase ID: 38696
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: [C@H](CC=C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: C=CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h2-6,8-11,17-18H,1,7,12H2,(H,21,24)(H,22,23)/t18-/m0/s1
• InChIKey: YVBLQCANYSFEBN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pent-4-enoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pent-4-enoic acid
• Synonyms: L-2-Allylglycine, N-FMOC protected; Fmoc-L-allylglycine; (S)-2-(Fmoc-amino)-4-pentenoic acid; Fmoc-L-2-allylglycine; Fmoc-allyl-Gly-OH; Fmoc-allyl-Gly-OH; 2-Allyl-N-Fmoc-L-glycine; (S)-2-(Fmoc-氨基)-4-戊烯酸; Fmoc-L-烯丙基甘氨酸; 2-烯丙基-N-Fmoc-L-甘氨酸

Database IDs

• CAS Number: 146549-21-5
• MDL Number: MFCD01311749
• Beilstein Number: 5884047
• PubChem SID: 161002003; 24845012
• PubChem CID: 2734457

CALCULATED PROPERTIES

• Acid pKa: 3.8211155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.026616
• LogD (pH = 7.4): 0.45586205
• Log P: 3.7084203
• Molar Refractivity: 93.7462 cm^3
• Polarizability: 37.43842 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C20H19NO4