CAS 17791-52-5|(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-imidazol-4-yl)propanoic acid|Boc-His-OH|N<sub>α</sub>-(tert-Butoxycarbonyl)-L-histidine|(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-imi...

General Information

Structure

Molecular Formula

C₁₁H₁₇N₃O₄

Molecular Mass

255.27038

Exact Mass

255.12190604

Charge

InChI

InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1

InChIKey

AYMLQYFMYHISQO-QMMMGPOBSA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1nc[nH]c1

Isomeric Smiles

CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.6750617

H Acceptors

H Donor

LogD (pH = 5.5)

-0.82565445

LogD (pH = 7.4)

-1.6825153

Log P

-0.79240185

Molar Refractivity

62.3663

Polarizability

24.412823

Polar Surface Area

104.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

Boc-His-OHN_α-(tert-Butoxycarbonyl)-L-histidineN-α-t-BOC-L-HISTIDINENα-Boc-L-histidineNα-(tert-Butoxycarbonyl)-L-histidineNα-Boc-L-组氨酸Nα-(叔丁氧羰基)-L-组氨酸Boc-His-OHN(alpha)-Boc-L-histidineN(alpha)-tert-Butoxycarbonyl-L-histidineN(α)-Boc-L-组氨酸

IUPAC name

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

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID