CAS 115491-98-0|烯丙氧羰基-L-丙氨酸二环己基铵盐|(2S)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; dicha|N-Allyloxycarbonyl-L-alanine (dicyclohexylammonium) salt|Alloc-Ala-OH 二环己基铵盐|N-...

General Information

Structure

Molecular Formula

C₁₉H₃₄N₂O₄

Molecular Mass

354.48426

Exact Mass

354.25185758

Charge

InChI

InChI=1S/C12H23N.C7H11NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-12-7(11)8-5(2)6(9)10/h11-13H,1-10H2;3,5H,1,4H2,2H3,(H,8,11)(H,9,10)/t;5-/m.0/s1

InChIKey

WMDONTOVXUGLIK-ZSCHJXSPSA-N

Canonic Smiles

C1CCC(CC1)NC1CCCCC1.C=CCOC(=O)N[C@H](C(=O)O)C

Isomeric Smiles

C[C@@H](C(=O)O)NC(=O)OCC=C.C1CCC(CC1)NC1CCCCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.16547571

LogD (pH = 7.4)

0.28951243

Log P

3.4056625

Molar Refractivity

56.7218

Polarizability

22.937813

Polar Surface Area

12.03

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

烯丙氧羰基-L-丙氨酸二环己基铵盐N-烯丙氧羰基-L-丙氨酸二环己基铵盐N-Allyloxycarbonyl-L-alanine (dicyclohexylammonium) saltAlloc-Ala-OH 二环己基铵盐Alloc-Ala-OH (dicyclohexylammonium) saltAlloc-L-alanine (dicyclohexylammonium) salt

IUPAC Traditional name

(2S)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; dicha

IUPAC name

(2S)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine

Names and Identifiers

Registration numbers

Beilstein Number

4623964

CAS Number

115491-98-0

PubChem SID

24848899162229834