CAS 209252-17-5|Fmoc-L-beta-homoaspartic acid gamma-t-butyl ester|(3R)-5-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid|(3R)-5-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethox...

General Information

Structure

Molecular Formula

C₂₄H₂₇NO₆

Molecular Mass

425.47428

Exact Mass

425.18383759

Charge

InChI

InChI=1S/C24H27NO6/c1-24(2,3)31-22(28)13-15(12-21(26)27)25-23(29)30-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20H,12-14H2,1-3H3,(H,25,29)(H,26,27)/t15-/m1/s1

InChIKey

XXXSUGLINJXRGT-OAHLLOKOSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

4.2406583

H Acceptors

H Donor

LogD (pH = 5.5)

2.4078982

LogD (pH = 7.4)

0.68279827

Log P

3.6881824

Molar Refractivity

113.8115

Polarizability

45.81322

Polar Surface Area

101.93

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(3R)-5-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

IUPAC Traditional name

(3R)-5-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

Synonyms

Fmoc-L-beta-homoaspartic acid gamma-t-butyl esterFmoc-L-β-glutamic acid 5-tert-butyl esterFmoc-L-β-homoaspartic acid 5-tert-butyl esterFmoc-L-β-高天冬氨酸 5-叔丁酯Fmoc-β-Glu(OtBu)-OHFmoc-L-β-谷氨酸 5-叔丁基酯

Names and Identifiers

Registration numbers

MDL Number

CAS Number

Beilstein Number

PubChem SID

PubChem CID