CAS 71989-35-0|(2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid|(2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid|N-(9-Fluorenylmethoxy...

General Information

Structure

Molecular Formula

C₂₃H₂₇NO₅

Molecular Mass

397.46418

Exact Mass

397.18892297

Charge

InChI

InChI=1S/C23H27NO5/c1-14(29-23(2,3)4)20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,13H2,1-4H3,(H,24,27)(H,25,26)/t14-,20+/m1/s1

InChIKey

LZOLWEQBVPVDPR-VLIAUNLRSA-N

Canonic Smiles

O=C(N[C@@H]([C@H](OC(C)(C)C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

C(=O)([C@@H](NC(=O)OCC1c2ccccc2c2ccccc12)[C@@H](C)OC(C)(C)C)O

Calculated Properties

JChem

Acid pKa

3.8729453

H Acceptors

H Donor

LogD (pH = 5.5)

2.480286

LogD (pH = 7.4)

0.88470966

Log P

4.112068

Molar Refractivity

109.0964

Polarizability

43.894363

Polar Surface Area

84.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

IUPAC name

(2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

Synonyms

N-(9-Fluorenylmethoxycarbonyl)-O-tert-butyl-L-threonineFmoc-O-tert-butyl-L-threonineFmoc-Thr(tBu)-OHFmoc-O-叔丁基-L-苏氨酸Fmoc-Thr(tBu)-OHN-芴甲氧羰基-O-叔丁基-L-苏氨酸Fmoc-Thr(tBu)-OHN-Fmoc-O-t-Butyl-L-threonineN-Fmoc-O-tert-Butyl-L-threonineNalpha-Fmoc-O-tert-butyl-L-threonine

Names and Identifiers

Registration numbers

Beilstein Number

4581133

MDL Number

MFCD00077075

PubChem SID

2487807824871221162035690

CAS Number

71989-35-0

EC Number

276-261-1