CAS 51871-62-6|Boc-L-β-homophenylalanine|(S)-3-(Boc-amino)-4-phenylbutyric acid|Boc-L-β-高苯丙氨酸|Boc-β-Homophe-OH|(S)-3-(叔丁氧羰基氨基)-4-苯基丁酸|N-Boc-L-beta-homophenylalanine|Boc-beta-Homop...

General Information

Structure

Molecular Formula

C₁₅H₂₁NO₄

Molecular Mass

279.33154

Exact Mass

279.14705816

Charge

InChI

InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1

InChIKey

ACKWQHCPHJQANL-LBPRGKRZSA-N

Canonic Smiles

OC(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Isomeric Smiles

C([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O

Calculated Properties

JChem

Acid pKa

4.571491

H Acceptors

H Donor

LogD (pH = 5.5)

1.6787134

LogD (pH = 7.4)

-0.09576682

Log P

2.654536

Molar Refractivity

74.6136

Polarizability

29.333542

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Boc-L-β-homophenylalanine(S)-3-(Boc-amino)-4-phenylbutyric acidBoc-L-β-高苯丙氨酸Boc-β-Homophe-OH(S)-3-(叔丁氧羰基氨基)-4-苯基丁酸N-Boc-L-beta-homophenylalanineBoc-beta-Homophe-OHBoc-L-beta-homophenylalanine(S)-3-(Boc-氨基)-4-苯基丁酸(S)-3-(Boc-amino)-4-phenylbutyric acid

IUPAC Traditional name

(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutanoic acid

IUPAC name

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD01076271

Beilstein Number

3060457

CAS Number

51871-62-6