CAS 96363-20-1|3-(tert-Butoxycarbonylamino)-3-(4-methoxyphenyl)propionic acid|3-{[(tert-butoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid|3-(Boc-amino)-3-(4-methoxyphenyl)propionic acid|3-(Bo...

General Information

Structure

Molecular Formula

C₁₅H₂₁NO₅

Molecular Mass

295.33094

Exact Mass

295.14197278

Charge

InChI

InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)

InChIKey

OPAAZWPTEYZZIW-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)C(NC(=O)OC(C)(C)C)CC(=O)O

Isomeric Smiles

c1c(ccc(c1)C(CC(=O)O)NC(=O)OC(C)(C)C)OC

Calculated Properties

JChem

Acid pKa

4.265692

H Acceptors

H Donor

LogD (pH = 5.5)

0.9514811

LogD (pH = 7.4)

-0.7794988

Log P

2.2082036

Molar Refractivity

76.3218

Polarizability

30.037945

Polar Surface Area

84.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(tert-Butoxycarbonylamino)-3-(4-methoxyphenyl)propionic acid3-(Boc-amino)-3-(4-methoxyphenyl)propionic acid3-(Boc-氨基)-3-(4-甲氧基苯基)丙酸Boc-3-amino-3-(4-methoxyphenyl)-propionic acid3-[(tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

IUPAC name

3-{[(tert-butoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid

IUPAC Traditional name

3-[(tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

Names and Identifiers

Registration numbers

PubChem SID

161002672

PubChem CID

660265

MDL Number

MFCD02090694