9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopropan-2-yl]carbamate

• ChemBase ID: 287252
• Molecular Formular: C18H16ClNO3
• Molecular Mass: 329.77754
• Monoisotopic Mass: 329.08187106
• SMILES: O=C(OCC1c2c(c3c1cccc3)cccc2)N[C@@H](C)C(=O)Cl
• Canonical SMILES: O=C(N[C@H](C(=O)Cl)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H16ClNO3/c1-11(17(19)21)20-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,20,22)/t11-/m0/s1
• InChIKey: AFMYCMGTXVCJCH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopropan-2-yl]carbamate
• Synonyms: Fmoc-Ala-Cl

Database IDs

• CAS Number: 103321-50-2
• MDL Number: MFCD00235802
• PubChem SID: 180672783
• PubChem CID: 11142085

CALCULATED PROPERTIES

• Acid pKa: 12.560084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5786467
• LogD (pH = 7.4): 3.578644
• Log P: 3.5786467
• Molar Refractivity: 88.4356 cm^3
• Polarizability: 35.41128 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%