CAS 269396-66-9|(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid|(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid|Fmoc-(R)-3-amino-4-(3-py...

General Information

Structure

Molecular Formula

C₂₄H₂₂N₂O₄

Molecular Mass

402.44248

Exact Mass

402.15795719

Charge

InChI

InChI=1S/C24H22N2O4/c27-23(28)13-17(12-16-6-5-11-25-14-16)26-24(29)30-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-11,14,17,22H,12-13,15H2,(H,26,29)(H,27,28)/t17-/m1/s1

InChIKey

QBMDHZYUTBFELW-QGZVFWFLSA-N

Canonic Smiles

O=C(N[C@H](Cc1cccnc1)CC(=O)O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

n1cccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

3.9752383

H Acceptors

H Donor

LogD (pH = 5.5)

2.1604636

LogD (pH = 7.4)

0.53260314

Log P

2.679161

Molar Refractivity

111.6635

Polarizability

44.533062

Polar Surface Area

88.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid

IUPAC name

(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid

Synonyms

Fmoc-(R)-3-amino-4-(3-pyridyl)-butyric acid(R)-3-(Fmoc-氨基)-4-(3-吡啶基)丁酸(R)-Fmoc-4-(3-吡啶基)-β-Homoala-OH(R)-3-(Fmoc-amino)-4-(3-pyridyl)butyric acidFmoc-4-(3-pyridyl)-D-β-homoalanineFmoc-4-(3-吡啶基)-D-β-高丙氨酸(R)-Fmoc-4-(3-pyridyl)-β-Homoala-OH

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties