CAS 269726-77-4|(R)-Boc-4-(trifluoromethyl)-β-Homophe-OH|BOC-(R)-3-氨基-4-(4-三氟甲苯基)丁酸|(R)-3-(Boc-amino)-4-[4-(trifluoromethyl)phenyl]butyric acid|Boc-4-(三氟甲基)-D-β-高苯丙氨酸|Boc-(R)-3-a...

General Information

Structure

Molecular Formula

C₁₆H₂₀F₃NO₄

Molecular Mass

347.3295096

Exact Mass

347.13444279

Charge

InChI

InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-4-6-11(7-5-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1

InChIKey

UKFKHDUXBBWVHB-GFCCVEGCSA-N

Canonic Smiles

OC(=O)C[C@@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)OC(C)(C)C

Isomeric Smiles

c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F

Calculated Properties

JChem

Acid pKa

4.4921474

H Acceptors

H Donor

LogD (pH = 5.5)

2.485152

LogD (pH = 7.4)

0.71706367

Log P

3.5323844

Molar Refractivity

80.5873

Polarizability

30.558146

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

(R)-Boc-4-(trifluoromethyl)-β-Homophe-OHBOC-(R)-3-氨基-4-(4-三氟甲苯基)丁酸(R)-3-(Boc-amino)-4-[4-(trifluoromethyl)phenyl]butyric acidBoc-4-(三氟甲基)-D-β-高苯丙氨酸Boc-(R)-3-amino-4-(4-trifluoromethylphenyl)-butyric acidBoc-4-(trifluoromethyl)-D-β-homophenylalanine

IUPAC name

(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid

IUPAC Traditional name

(3R)-3-[(tert-butoxycarbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid

Names and Identifiers

Registration numbers

PubChem CID

7009819

CAS Number

269726-77-4

PubChem SID

24890024161002625