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

• ChemBase ID: 294755
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C=CCC[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: C=CCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h2,4-11,18-19H,1,3,12-13H2,(H,22,25)(H,23,24)/t19-/m0/s1
• InChIKey: CPJQXKHZCVDRSX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)hex-5-enoic acid

Database IDs

• CAS Number: 851909-08-5
• MDL Number: MFCD03094925
• PubChem SID: 180680286
• PubChem CID: 11537618

CALCULATED PROPERTIES

• Acid pKa: 3.8794906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5275195
• LogD (pH = 7.4): 0.92892236
• Log P: 4.152989
• Molar Refractivity: 98.3472 cm^3
• Polarizability: 39.281796 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%