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

• ChemBase ID: 38658
• Molecular Formular: C18H16ClNO4
• Molecular Mass: 345.77694
• Monoisotopic Mass: 345.07678568
• SMILES: C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
• Canonical SMILES: ClC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H16ClNO4/c19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: NICWPULFDZCIBU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00270534
• PubChem SID: 161001965
• PubChem CID: 11100049

CALCULATED PROPERTIES

• Acid pKa: 3.7495446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6020609
• LogD (pH = 7.4): 0.06816906
• Log P: 3.352999
• Molar Refractivity: 89.1718 cm^3
• Polarizability: 35.82223 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false