CAS 111662-64-7|(2S)-5-(tert-butoxy)-4-(tert-butoxycarbonyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid|Fmoc-Gla(OtBu)2-OH|(2S)-5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-2-{[(9H...

General Information

Structure

Molecular Formula

C₂₉H₃₅NO₈

Molecular Mass

525.5901

Exact Mass

525.23626709

Charge

InChI

InChI=1S/C29H35NO8/c1-28(2,3)37-25(33)21(26(34)38-29(4,5)6)15-23(24(31)32)30-27(35)36-16-22-19-13-9-7-11-17(19)18-12-8-10-14-20(18)22/h7-14,21-23H,15-16H2,1-6H3,(H,30,35)(H,31,32)/t23-/m0/s1

InChIKey

XJRUHYXXHXECDI-QHCPKHFHSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

3.8000472

H Acceptors

H Donor

LogD (pH = 5.5)

3.5910692

LogD (pH = 7.4)

2.0308583

Log P

4.826553

Molar Refractivity

138.8086

Polarizability

55.801395

Polar Surface Area

128.23

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Fmoc-Gla(OtBu)2-OH(S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1,1,3-propanetricarboxylic Acid 1,1-Bis(1,1-dimethylethyl) EsterFmoc-Gla(OtBu)2-OHN-Fmoc-L-γ-carboxyglutamic Acid γ,γ-Di-t-butyl Ester(3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1,1,3-propanetricarboxylic Acid 1,1-Bis(1,1-dimethylethyl) Ester

IUPAC name

(2S)-5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

IUPAC Traditional name

(2S)-5-(tert-butoxy)-4-(tert-butoxycarbonyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

Names and Identifiers

Registration numbers

CAS Number

111662-64-7

PubChem SID

161002067

PubChem CID

11584494