CAS 13734-41-3|CAS 54895-12-4|Boc-Val-OH|N-(tert-Butoxycarbonyl)-L-valine|(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid|N-α-t-BOC-L-VALINE|(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-m...

General Information

Structure

Molecular Formula

C₁₀H₁₉NO₄

Molecular Mass

217.26216

Exact Mass

217.13140809

Charge

InChI

InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1

InChIKey

SZXBQTSZISFIAO-ZETCQYMHSA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@H](C(=O)O)C(C)C

Isomeric Smiles

C(=O)(N[C@H](C(=O)O)C(C)C)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

4.134047

H Acceptors

H Donor

LogD (pH = 5.5)

0.41959026

LogD (pH = 7.4)

-1.2763473

Log P

1.8008813

Molar Refractivity

54.3659

Polarizability

21.639687

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

Boc-Val-OHN-(tert-Butoxycarbonyl)-L-valineN-α-t-BOC-L-VALINEBoc-L-valine(S)-2-(叔丁氧羰基氨基)-3-甲基丁酸(S)-2-(Boc-amino)-3-methylbutyric acidBoc-L-缬氨酸N-(叔丁氧羰基)-L-缬氨酸Boc-Val-OHBoc-DL-ValineN-(tert-Butoxycarbonyl)-L-valine(2S)-2-[(tert-Butoxycarbonyl)amino]-3-methylbutanoic acid(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acidN-Boc-L-缬氨酸N-Boc-L-valineBoc-L-Val-OH

IUPAC Traditional name

(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid rac-(2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid

IUPAC name

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid rac-(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid

Names and Identifiers

Registration numbers

PubChem CID

83693

PubChem SID

1620647132484951124862101

CAS Number

13734-41-354895-12-4