(2S)-3-cyano-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38659
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: [C@H](CC#N)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: N#CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H16N2O4/c20-10-9-17(18(22)23)21-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9,11H2,(H,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: FJSOTHAUCCEZLI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-cyano-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-cyano-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-cyanopropanoic acid; Fmoc-beta-cyano-L-alanine

Database IDs

• CAS Number: 127273-06-7
• MDL Number: MFCD01861370
• PubChem SID: 161001966
• PubChem CID: 14521168

CALCULATED PROPERTIES

• Acid pKa: 2.2720833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59080195
• LogD (pH = 7.4): -1.0572193
• Log P: 2.4614542
• Molar Refractivity: 89.5918 cm^3
• Polarizability: 35.68102 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%