CAS 198545-85-6|CAS 205526-32-5|D-Pentafluorophenylalanine, N-FMOC protected|(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acid|(2R)-2-{[(9H-Fluoren-9-ylmethoxy)car...

General Information

Structure

Molecular Formula

C₂₄H₁₆F₅NO₄

Molecular Mass

477.380156

Exact Mass

477.0999491

Charge

InChI

InChI=1S/C24H16F5NO4/c25-18-15(19(26)21(28)22(29)20(18)27)9-17(23(31)32)30-24(33)34-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8,16-17H,9-10H2,(H,30,33)(H,31,32)/t17-/m1/s1

InChIKey

DLOGILOIJKBYKA-QGZVFWFLSA-N

Canonic Smiles

O=C(N[C@@H](C(=O)O)Cc1c(F)c(F)c(c(c1F)F)F)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

O=C([C@@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O

Calculated Properties

JChem

Acid pKa

3.1044238

H Acceptors

H Donor

LogD (pH = 5.5)

3.048623

LogD (pH = 7.4)

1.954287

Log P

5.415153

Molar Refractivity

110.2781

Polarizability

42.18892

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

D-Pentafluorophenylalanine, N-FMOC protected(2R)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acidFMOC-D-Pentafluorophenylalanine(2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acidL-Pentafluorophenylalanine, N-FMOC protected

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem SID

160972090

MDL Number

MFCD00672558MFCD00270612

PubChem CID

2775976