CAS 71989-14-5|CAS 129460-09-9|(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid|(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid...

General Information

Structure

Molecular Formula

C₂₃H₂₅NO₆

Molecular Mass

411.4477

Exact Mass

411.16818753

Charge

InChI

InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1

InChIKey

FODJWPHPWBKDON-IBGZPJMESA-N

Canonic Smiles

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

Isomeric Smiles

C(=O)(C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

3.7465017

H Acceptors

H Donor

LogD (pH = 5.5)

1.8494807

LogD (pH = 7.4)

0.31722215

Log P

3.603359

Molar Refractivity

109.1872

Polarizability

43.973774

Polar Surface Area

101.93

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid

IUPAC Traditional name

(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid

Synonyms

N-Alpha-Fmoc-L-aspartic acid alpha-t-butyl esterN-Alpha-Fmoc-L-aspartic acid beta-t-butyl ester(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acidFmoc-L-aspartic acid 4-tert-butyl esterFmoc-Asp(OtBu)-OHFmoc-L-天冬氨酸 4-叔丁酯Fmoc-Asp(OtBu)-OH

Names and Identifiers

Registration numbers

Beilstein Number

3635671

EC Number

276-251-7

MDL Number

MFCD00037131MFCD00065631

PubChem SID

24871217161001731

CAS Number

71989-14-5129460-09-9