(2S)-3-(3-chloro-4-hydroxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39048
• Molecular Formular: C24H20ClNO5
• Molecular Mass: 437.8723
• Monoisotopic Mass: 437.10300043
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)Cl)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20ClNO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)/t21-/m0/s1
• InChIKey: KHDGYTHHDSEGNQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3-chloro-4-hydroxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(3-chloro-4-hydroxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3-chloro-L-tyrosine

Database IDs

• CAS Number: 478183-58-3
• MDL Number: MFCD02682261
• PubChem SID: 161002355
• PubChem CID: 46737399

CALCULATED PROPERTIES

• Acid pKa: 3.6365583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1405015
• LogD (pH = 7.4): 1.5629497
• Log P: 5.002123
• Molar Refractivity: 115.9818 cm^3
• Polarizability: 46.079403 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false