CAS 247113-86-6|CAS 238742-88-6|(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid|N-{[(9H-Fluoren-9-yl)methoxy]carbonyl}-4-(trifluoromethyl)-L-phenylalanin...

General Information

Structure

Molecular Formula

C₂₅H₂₀F₃NO₄

Molecular Mass

455.4258096

Exact Mass

455.13444279

Charge

InChI

InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1

InChIKey

YMEGJWTUWMVZPD-JOCHJYFZSA-N

Canonic Smiles

O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(F)(F)F

Calculated Properties

JChem

Acid pKa

4.0135717

H Acceptors

H Donor

LogD (pH = 5.5)

4.083036

LogD (pH = 7.4)

2.4282565

Log P

5.579492

Molar Refractivity

115.1698

Polarizability

44.564495

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

N-{[(9H-Fluoren-9-yl)methoxy]carbonyl}-4-(trifluoromethyl)-L-phenylalanine4-(Trifluoromethyl)-L-phenylalanine, N-FMOC protected(2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acidFmoc-4-(trifluoromethyl)-D-phenylalanineFmoc-4-(trifluoromethyl)-D-phenylalanineFmoc-D-Phe(4-CF3)-OHFmoc-4-(三氟甲基)-D-苯丙氨酸

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD00797581MFCD00797582

CAS Number

247113-86-6238742-88-6

PubChem SID

24871494161002375

PubChem CID

2777608