CAS 204320-65-0|2-[4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)piperazin-1-yl]acetic acid dihydrochloride|Fmoc-4-(2-aminoethyl)-(1-carboxy-methyl) piperazine dihydrochloride|[4-(2-{[(9H-fluo...

General Information

Structure

Molecular Formula

C₂₃H₂₉Cl₂N₃O₄

Molecular Mass

482.40006

Exact Mass

481.15351178

Charge

InChI

InChI=1S/C23H27N3O4.2ClH/c27-22(28)15-26-13-11-25(12-14-26)10-9-24-23(29)30-16-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;;/h1-8,21H,9-16H2,(H,24,29)(H,27,28);2*1H

InChIKey

YPIAQRIOWDEWLP-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CN1CCN(CC1)CCNC(=O)OCC1c2ccccc2c2c1cccc2.Cl.Cl

Isomeric Smiles

N1(CCN(CC1)CC(=O)O)CCNC(=O)OCC1c2c(c3c1cccc3)cccc2.Cl.Cl

Calculated Properties

JChem

Acid pKa

0.9818286

H Acceptors

H Donor

LogD (pH = 5.5)

-0.37600428

LogD (pH = 7.4)

-0.3923779

Log P

-0.376021

Molar Refractivity

114.1524

Polarizability

45.528683

Polar Surface Area

82.11

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

2-[4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)piperazin-1-yl]acetic acid dihydrochloride

Synonyms

Fmoc-4-(2-aminoethyl)-(1-carboxy-methyl) piperazine dihydrochloride4-[2-(Fmoc-amino)ethyl]piperazin-1-ylacetic acid dihydrochloride4-[2-(Fmoc-氨基)乙基]哌嗪-1-基乙酸二盐酸盐4-[2-(Fmoc-氨基)乙基]-1-哌嗪乙酸二盐酸盐4-[2-(Fmoc-amino)ethyl]-1-piperazineacetic acid dihydrochloride

IUPAC Traditional name

[4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)piperazin-1-yl]acetic acid dihydrochloride

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

PubChem CID