CAS 167993-21-7|CAS 346694-78-8|(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid|Boc-2-(trifluoromethyl)-L-phenylalanine|(2R)-2-[(tert-Butoxycarbonyl)amino]-3-[2-(tr...

General Information

Structure

Molecular Formula

C₁₅H₁₈F₃NO₄

Molecular Mass

333.3029296

Exact Mass

333.11879272

Charge

InChI

InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1

InChIKey

XKMOOODKNPYTEE-NSHDSACASA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1C(F)(F)F

Isomeric Smiles

c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.9518304

H Acceptors

H Donor

LogD (pH = 5.5)

1.8917807

LogD (pH = 7.4)

0.26151368

Log P

3.447561

Molar Refractivity

75.963

Polarizability

28.752922

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid

IUPAC Traditional name

(2S)-2-[(tert-butoxycarbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

Synonyms

Boc-2-(trifluoromethyl)-L-phenylalanine2-(Trifluoromethyl)-D-phenylalanine, N-BOC protected(2R)-2-[(tert-Butoxycarbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acidBoc-2-(trifluoromethyl)-L-phenylalanineBoc-Phe(2-CF3)-OHBoc-2-(三氟甲基)-L-苯丙氨酸

Names and Identifiers

Registration numbers

PubChem CID

2761473

PubChem SID

16100223724849008

CAS Number

167993-21-7346694-78-8

MDL Number

MFCD01862946MFCD01862945

Registration numbers

Properties