CAS 122235-70-5|(2S)-2-[(tert-butoxycarbonyl)amino]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid|(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propano...

General Information

Structure

Molecular Formula

C₂₃H₂₆N₂O₆

Molecular Mass

426.46234

Exact Mass

426.17908656

Charge

InChI

InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)25-19(20(26)27)12-24-21(28)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1

InChIKey

MVWPBNQGEGBGRF-IBGZPJMESA-N

Canonic Smiles

O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

3.7291415

H Acceptors

H Donor

LogD (pH = 5.5)

1.6129712

LogD (pH = 7.4)

0.09012556

Log P

3.3836226

Molar Refractivity

112.6513

Polarizability

45.11712

Polar Surface Area

113.96

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

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

Synonyms

Boc-Dap(Fmoc)-OH(S)-2,3-Diaminopropanoic acid, N2-BOC, N3-FMOC protected3-[(9H-Fluoren-9-ylmethoxycarbonyl)amino]-L-alanine, N-BOC protectedNα-Boc-Nβ-Fmoc-L-2,3-二氨基丙酸Boc-Dap(Fmoc)-OHBoc-3-(Fmoc-amino)-L-alanineNα-Boc-Nβ-Fmoc-L-2,3-diaminopropionic acidBoc-3-(Fmoc-氨基)-L-丙氨酸Boc-Dap(Fmoc)-OH(S)-2-(Boc-amino)-3-(Fmoc-amino)propionic acid(S)-2-(Boc-氨)-3-(Fmoc-氨)丙酸

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Beilstein Number