CAS 142994-45-4|CAS 175453-07-3|(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-3-yl)propanoic acid|3-Pyridin-3-yl-D-alanine, N-FMOC protected|(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]a...

General Information

Structure

Molecular Formula

C₂₃H₂₀N₂O₄

Molecular Mass

388.4159

Exact Mass

388.14230713

Charge

InChI

InChI=1S/C23H20N2O4/c26-22(27)21(12-15-6-5-11-24-13-15)25-23(28)29-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-11,13,20-21H,12,14H2,(H,25,28)(H,26,27)/t21-/m0/s1

InChIKey

JQLPMTXRCLXOJO-NRFANRHFSA-N

Canonic Smiles

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

Isomeric Smiles

c1ncc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

3.534212

H Acceptors

H Donor

LogD (pH = 5.5)

1.8286283

LogD (pH = 7.4)

0.29178852

Log P

2.45118

Molar Refractivity

107.0392

Polarizability

42.69004

Polar Surface Area

88.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-3-yl)propanoic acid

IUPAC name

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-3-yl)propanoic acid

Synonyms

3-Pyridin-3-yl-D-alanine, N-FMOC protectedFmoc-L-3-pyridylalanineFmoc-beta-(3-pyridyl)-Ala-OHN-Fmoc-3-(3-吡啶基)-L-丙氨酸Fmoc-3-(3-pyridyl)-L-alanineN-Fmoc-3-(3-pyridyl)-L-alanineFmoc-β-(3-pyridyl)-Ala-OHFmoc-3-(3-吡啶基)-L-丙氨酸

Names and Identifiers

Registration numbers

CAS Number

142994-45-4175453-07-3

MDL Number

MFCD00080267MFCD00144887

PubChem CID

6957974

PubChem SID

16100196224870994

Beilstein Number

9154190