CAS 198545-59-4|FMOC-D-3,4-Difluorophenylalanine|(2R)-3-(3,4-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid|(2R)-3-(3,4-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbony...

General Information

Structure

Molecular Formula

C₂₄H₁₉F₂NO₄

Molecular Mass

423.4087664

Exact Mass

423.12821453

Charge

InChI

InChI=1S/C24H19F2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m1/s1

InChIKey

IHSYIDJNVXPQRM-JOCHJYFZSA-N

Canonic Smiles

O=C(N[C@@H](C(=O)O)Cc1ccc(c(c1)F)F)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(Cc1ccc(c(c1)F)F)C(=O)O

Calculated Properties

JChem

Acid pKa

3.714723

H Acceptors

H Donor

LogD (pH = 5.5)

3.202465

LogD (pH = 7.4)

1.6875644

Log P

4.987047

Molar Refractivity

109.6289

Polarizability

42.92017

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

FMOC-D-3,4-DifluorophenylalanineFmoc-D-3,4-二氟苯丙氨酸Fmoc-3,4-difluoro-D-phenylalanineFmoc-D-Phe(3,4-F2)-OH3,4-Difluoro-D-phenylalanine, N-FMOC protected(2R)-3-(3,4-Difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

IUPAC Traditional name

(2R)-3-(3,4-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

IUPAC name

(2R)-3-(3,4-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

Names and Identifiers

Registration numbers

CAS Number

198545-59-4

MDL Number

MFCD00672551

PubChem SID

24871457160970742