CAS 169555-95-7|CAS 205528-30-9|(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid|(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid|Fmoc-D...

General Information

Structure

Molecular Formula

C₂₃H₂₀N₂O₄

Molecular Mass

388.4159

Exact Mass

388.14230713

Charge

InChI

InChI=1S/C23H20N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m1/s1

InChIKey

SCSSXJVRZMQUKA-OAQYLSRUSA-N

Canonic Smiles

O=C(N[C@@H](C(=O)O)Cc1ccncc1)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

n1ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

3.542382

H Acceptors

H Donor

LogD (pH = 5.5)

1.8757976

LogD (pH = 7.4)

0.33439958

Log P

2.4285822

Molar Refractivity

107.0392

Polarizability

42.689877

Polar Surface Area

88.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid

Synonyms

Fmoc-D-4-pyridylalanine3-Pyridin-4-yl-L-alanine, N-FMOC protectedN-Fmoc-3-(4-pyridyl)-D-alanineN-Fmoc-3-(4-吡啶基)-D-丙氨酸Fmoc-beta-(4-pyridyl)-D-Ala-OHFmoc-3-(4-吡啶基)-D-丙氨酸Fmoc-β-(4-pyridyl)-D-Ala-OHFmoc-3-(4-pyridyl)-D-alanine

IUPAC name

(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid

Names and Identifiers

Registration numbers

PubChem SID

16100196324870847

PubChem CID

978323

MDL Number

MFCD00672566MFCD00672567

CAS Number

169555-95-7205528-30-9