CAS 1149-26-4|(2S)-2-{[(Benzyloxy)carbonyl]amino}-3-methylbutanoic acid|L-Valine, N-CBZ protected|(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid|N-Carbobenzyloxy-L-valine|(2S)-2-{[(benzyl...

General Information

Structure

Molecular Formula

C₁₃H₁₇NO₄

Molecular Mass

251.27838

Exact Mass

251.11575803

Charge

InChI

InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1

InChIKey

CANZBRDGRHNSGZ-NSHDSACASA-N

Canonic Smiles

CC([C@@H](C(=O)O)NC(=O)OCc1ccccc1)C

Isomeric Smiles

C(=O)([C@@H](NC(=O)OCc1ccccc1)C(C)C)O

Calculated Properties

JChem

Acid pKa

3.8966515

H Acceptors

H Donor

LogD (pH = 5.5)

0.8624718

LogD (pH = 7.4)

-0.7439233

Log P

2.4713948

Molar Refractivity

65.1729

Polarizability

25.662024

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

L-Valine, N-CBZ protected(2S)-2-{[(Benzyloxy)carbonyl]amino}-3-methylbutanoic acidN-Carbobenzyloxy-L-valineN-苄氧羰基-L-缬氨酸Z-L-缬氨酸Z-Val-OH (S)-N-(benzyloxycarbonyl)valineN-Cbz-L-ValineN-苄氧基羰基-L-缬氨酸Z-Val-OHCarbobenzyloxy-L-valine羰苄氧基-L-缬氨酸Carbobenzyloxy-L-valineZ-L-ValineN-CBZ-L-VALINEN-Benzyloxycarbonyl-L-valineN-苄氧羰基-L-缬氨酸

IUPAC name

(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid

IUPAC Traditional name

(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid

Names and Identifiers

Registration numbers

PubChem CID

726987

PubChem SID

16203538424857663

Beilstein Number

2056617