CAS 270065-77-5|Boc-3-(trifluoromethyl)-L-β-homophenylalanine|(S)-3-(Boc-amino)-4-[3-(trifluoromethyl)phenyl]butyric acid|Boc-3-(三氟甲基)-L-β-高苯丙氨酸|(S)-Boc-3-(trifluoromethyl)-β-Homophe-OH|...

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)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1

InChIKey

ATUJVGXTABSYTK-LBPRGKRZSA-N

Canonic Smiles

OC(=O)C[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)OC(C)(C)C

Isomeric Smiles

c1(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc(ccc1)C(F)(F)F

Calculated Properties

JChem

Acid pKa

4.492149

H Acceptors

H Donor

LogD (pH = 5.5)

2.4851532

LogD (pH = 7.4)

0.7170646

Log P

3.5323844

Molar Refractivity

80.5873

Polarizability

30.558147

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

Boc-3-(trifluoromethyl)-L-β-homophenylalanine(S)-3-(Boc-amino)-4-[3-(trifluoromethyl)phenyl]butyric acidBoc-3-(三氟甲基)-L-β-高苯丙氨酸(S)-Boc-3-(trifluoromethyl)-β-Homophe-OH(S)-3-(Boc-氨基)-4-[3-(三氟甲基)苯基]丁酸Boc-(S)-3-amino-4-(3-trifluoromethylphenyl)-butyric acid

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

270065-77-5

MDL Number

MFCD01861067

PubChem SID

24890026161002652