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

• ChemBase ID: 38664
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1(C[C@@H](C(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)CC1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC1CC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)19(11-13-9-10-13)22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,22,25)(H,23,24)/t19-/m0/s1
• InChIKey: DRGUEWQZLABTFG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214750-76-2
• MDL Number: MFCD00798640
• PubChem SID: 161001971
• PubChem CID: 7021125

CALCULATED PROPERTIES

• Acid pKa: 3.814552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1475594
• LogD (pH = 7.4): 0.58006203
• Log P: 3.8357012
• Molar Refractivity: 96.4485 cm^3
• Polarizability: 38.790695 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