CAS 15260-10-3|(2S,3R)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]butanoic acid|N-(叔丁氧羰基)-O-苄基-L-苏氨酸|(2S,3R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid|Boc-O-苄基-L-苏氨...

General Information

Structure

Molecular Formula

C₁₆H₂₃NO₅

Molecular Mass

309.35752

Exact Mass

309.15762284

Charge

InChI

InChI=1S/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m1/s1

InChIKey

CTXPLTPDOISPTE-YPMHNXCESA-N

Canonic Smiles

C[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1

Isomeric Smiles

C[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1

Calculated Properties

JChem

Acid pKa

3.9725106

H Acceptors

H Donor

LogD (pH = 5.5)

1.1147594

LogD (pH = 7.4)

-0.5239739

Log P

2.6506507

Molar Refractivity

80.6966

Polarizability

31.88521

Polar Surface Area

84.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2S,3R)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]butanoic acid

Synonyms

N-(叔丁氧羰基)-O-苄基-L-苏氨酸Boc-O-苄基-L-苏氨酸Boc-Thr(Bzl)-OHBoc-O-benzyl-L-threonineN-(tert-Butoxycarbonyl)-O-benzyl-L-threonineBoc-Thr(Bzl)-OHN-Boc-O-benzyl-L-threonineN-Boc-O-苄基-L-苏氨酸N-tert-Butoxycarbonyl-O-benzyl-L-threonine

IUPAC name

(2S,3R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

Names and Identifiers

Registration numbers

Beilstein Number

EC Number

MDL Number

CAS Number