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

• ChemBase ID: 39417
• 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-/m1/s1
• InChIKey: SVCMPCVPSYAVJO-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid
• IUPAC Traditional name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid
• Synonyms: Fmoc-(R)-3-amino-5-hexenoic acid

Database IDs

• MDL Number: MFCD01860991
• PubChem SID: 161002724
• PubChem CID: 7009853

CALCULATED PROPERTIES

• 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
• Polarizability: 39.281796 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false