(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid

• ChemBase ID: 38632
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C(=C)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: C=CC[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1
• InChIKey: SVCMPCVPSYAVJO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid
• Synonyms: Fmoc-(S)-3-amino-5-hexenoic acid; Fmoc-4-vinyl-L-β-homoalanine; (S)-3-(Fmoc-amino)-5-hexenoic acid; Fmoc-4-乙烯基-L-β-高丙氨酸; (S)-3-(Fmoc-氨基)-5-己烯酸

Database IDs

• CAS Number: 270263-04-2
• MDL Number: MFCD01861088
• PubChem SID: 24886844; 161001939
• PubChem CID: 2761692

CALCULATED PROPERTIES

• Polarizability: 39.281796 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.330818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5974882
• LogD (pH = 7.4): 0.8529007
• Log P: 3.7932436
• Molar Refractivity: 98.3705 cm^3

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: ≥95.0%
• Empirical Formula (Hill Notation): C21H21NO4

DETAILS

Sigma Aldrich - 75561

Packaging
500 mg in poly bottle