CAS 20898-44-6|N-α-t-BOC-N-im-BENZYL-L-HISTIDINE|(2S)-3-(1-benzylimidazol-4-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid|(2S)-3-(1-benzyl-1H-imidazol-4-yl)-2-{[(tert-butoxy)carbonyl]amino}...

General Information

Structure

Molecular Formula

C₁₈H₂₃N₃O₄

Molecular Mass

345.39292

Exact Mass

345.16885623

Charge

InChI

InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m0/s1

InChIKey

OUHPNBGKEMHUCQ-HNNXBMFYSA-N

Canonic Smiles

OC(=O)[C@H](Cc1ncn(c1)Cc1ccccc1)NC(=O)OC(C)(C)C

Isomeric Smiles

CC(C)(C)OC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.7147279

H Acceptors

H Donor

LogD (pH = 5.5)

1.1094881

LogD (pH = 7.4)

0.08984828

Log P

1.1576376

Molar Refractivity

91.8756

Polarizability

35.675552

Polar Surface Area

93.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

N-α-t-BOC-N-im-BENZYL-L-HISTIDINENα-Boc-N(im)-苄基-L-组氨酸Boc-His(Bzl)-OHNα-Boc-N(im)-benzyl-L-histidineBoc-His(Bzl)-OH(2S)-3-(1-benzyl-1H-imidazol-4-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

IUPAC Traditional name

(2S)-3-(1-benzylimidazol-4-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid

IUPAC name

(2S)-3-(1-benzyl-1H-imidazol-4-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

Names and Identifiers

Registration numbers

CAS Number

20898-44-6

PubChem SID

16208846524849519

PubChem CID

6993429