CAS 219967-69-8|(3S)-4-[4-(tert-butoxy)phenyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid|(3S)-4-[4-(tert-butoxy)phenyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid|Fmoc-O...

General Information

Structure

Molecular Formula

C₂₉H₃₁NO₅

Molecular Mass

473.56014

Exact Mass

473.2202231

Charge

InChI

InChI=1S/C29H31NO5/c1-29(2,3)35-21-14-12-19(13-15-21)16-20(17-27(31)32)30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m0/s1

InChIKey

PAFSELQEYJTCCG-FQEVSTJZSA-N

Canonic Smiles

OC(=O)C[C@H](Cc1ccc(cc1)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

4.0462627

H Acceptors

H Donor

LogD (pH = 5.5)

4.217636

LogD (pH = 7.4)

2.550819

Log P

5.6827555

Molar Refractivity

134.0892

Polarizability

53.480656

Polar Surface Area

84.86

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(3S)-4-[4-(tert-butoxy)phenyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

IUPAC name

(3S)-4-[4-(tert-butoxy)phenyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

Synonyms

Fmoc-O-t-butyl-L-beta-homotyrosineFmoc-beta-Homotyr(tBu)-OHO-叔丁基-N-Fmoc-L-β-高酪氨酸O-tert-Butyl-N-Fmoc-L-beta-homotyrosineFmoc-O-tert-butyl-L-β-homotyrosineFmoc-O-叔丁基-L-β-高酪氨酸Fmoc-β-Homotyr(tBu)-OH

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

Beilstein Number

PubChem CID