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

• ChemBase ID: 38633
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: C([C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#C
• Canonical SMILES: C#CC[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C21H19NO4/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/h1,3-6,8-11,14,19H,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1
• InChIKey: ALHPEVGGGAQSCG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 270596-48-0
• MDL Number: MFCD01861008
• PubChem SID: 161001940
• PubChem CID: 2761703

CALCULATED PROPERTIES

• Acid pKa: 4.1665945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9397268
• LogD (pH = 7.4): 0.23417138
• Log P: 3.290077
• Molar Refractivity: 96.788 cm^3
• Polarizability: 38.422333 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false