CAS 82317-82-6|CAS 142995-31-1|3-(Trifluoromethyl)-D-phenylalanine, N-BOC protected|(2S)-2-[(tert-butoxycarbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid|(2S)-2-{[(tert-butoxy)carbonyl]ami...

基本信息

化学结构

分子式

C₁₅H₁₈F₃NO₄

分子量

333.3029296

精确质量

333.11879272

电荷

InChI

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

InChIKey

SHMWDGGGZHFFRC-NSHDSACASA-N

Canonic Smiles

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

Isomeric Smiles

c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F

计算属性

JChem

Acid pKa

3.9518223

质子受体

质子供体

LogD (pH = 5.5)

1.8917729

LogD (pH = 7.4)

0.2615092

Log P

3.447561

摩尔折射率

75.963

极化性

28.752914

极化表面积

75.63

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

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

IUPAC传统名

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

IUPAC标准名

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

名称和标识

数据登录号

PubChem CID

7020838

PubChem SID

16100225024848838

CAS号

82317-82-6142995-31-1