CAS 100564-78-1|L-Homophenylalanine, N-BOC protected|(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid|(2S)-2-[(tert-butoxycarbonyl)amino]-4-phenylbutanoic acid|(S)-2-(叔丁氧羰基氨基)-4-苯...

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(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1

InChIKey

MCODLPJUFHPVQP-LBPRGKRZSA-N

Canonic Smiles

OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc1ccccc1

Isomeric Smiles

c1cccc(c1)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

4.119197

H Acceptors

H Donor

LogD (pH = 5.5)

1.6188462

LogD (pH = 7.4)

-0.072492324

Log P

3.014281

Molar Refractivity

74.5903

Polarizability

29.333746

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

L-Homophenylalanine, N-BOC protected(S)-2-(叔丁氧羰基氨基)-4-苯基丁酸Boc-Homophe-OHBoc-L-高苯丙氨酸N-Boc-L-homophenylalanine(S)-2-(Boc-氨)-4-苯基丁酸Boc-Homophe-OHBoc-L-homophenylalanine(S)-2-(Boc-amino)-4-phenylbutyric acidBoc-L-homophenylalanineBoc-Homophe-OH(S)-2-(Boc-amino)-4-phenylbutyric acid

IUPAC name

(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid

IUPAC Traditional name

(2S)-2-[(tert-butoxycarbonyl)amino]-4-phenylbutanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00076904

CAS Number

100564-78-1

PubChem CID

7018726