CAS 162558-25-0|(2R)-3-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid|3-[(tert-Butoxycarbonyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine|3-[(tert-B...

General Information

Structure

Molecular Formula

C₂₃H₂₆N₂O₆

Molecular Mass

426.46234

Exact Mass

426.17908656

Charge

InChI

InChI=1S/C23H26N2O6/c1-23(2,3)31-21(28)24-12-19(20(26)27)25-22(29)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-/m1/s1

InChIKey

PKAUMAVONPSDRW-LJQANCHMSA-N

Canonic Smiles

O=C(N[C@@H](C(=O)O)CNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

3.7483203

H Acceptors

H Donor

LogD (pH = 5.5)

1.6315018

LogD (pH = 7.4)

0.09826686

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

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

3-[(tert-Butoxycarbonyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine3-[(tert-Butoxycarbonyl)amino]-L-alanine, N-FMOC protected(2S)-3-{(tert-Butoxycarbonyl)amino]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acidFmoc-(N-beta-Boc)-D-alpha,beta-diaminopropionic acid

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

162558-25-0

MDL Number

MFCD00235896MFCD00798648

PubChem SID

161001910

PubChem CID

17040127