CAS 219297-13-9|(3S)-3-[(tert-butoxycarbonyl)amino]-4-(pyridin-4-yl)butanoic acid|(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-4-yl)butanoic acid|Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid|(S)-3...

General Information

Structure

Molecular Formula

C₁₄H₂₀N₂O₄

Molecular Mass

280.3196

Exact Mass

280.14230713

Charge

InChI

InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(9-12(17)18)8-10-4-6-15-7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

InChIKey

BYTKQINZDKLYGV-NSHDSACASA-N

Canonic Smiles

OC(=O)C[C@H](Cc1ccncc1)NC(=O)OC(C)(C)C

Isomeric Smiles

c1nccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

4.125861

H Acceptors

H Donor

LogD (pH = 5.5)

0.13994165

LogD (pH = 7.4)

-1.4963895

Log P

0.42541653

Molar Refractivity

72.4567

Polarizability

28.464819

Polar Surface Area

88.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-4-yl)butanoic acid

Synonyms

Boc-(S)-3-amino-4-(4-pyridyl)-butyric acidBoc-4-(4-吡啶基)-L-β-高丙氨酸(S)-3-(Boc-amino)-4-(4-pyridyl)butyric acid(S)-3-(Boc-氨基)-4-(4-吡啶基)丁酸(S)-3-(Boc-amino)-4-(4-pyridyl)butyric acid(S)-Boc-4-(4-pyridyl)-β-Homoala-OH(S)-3-(Boc-氨基)-4-(4-吡啶基)丁酸Boc-4-(4-pyridyl)-L-β-homoalanine

IUPAC Traditional name

(3S)-3-[(tert-butoxycarbonyl)amino]-4-(pyridin-4-yl)butanoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID