(4E)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylpent-4-enoic acid; N-cyclohexylcyclohexanamine|(4E)-2-{[(tert-Butoxy)carbonyl]amino}-5-phenylpent -4-enoic acid; N-cyclohexylcyclohexanamine|(4E)-2-[(te...

General Information

Structure

Molecular Formula

C₂₈H₄₄N₂O₄

Molecular Mass

472.65996

Exact Mass

472.3301079

Charge

InChI

InChI=1S/C16H21NO4.C12H23N/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19);11-13H,1-10H2/b10-7+;

InChIKey

XFECITMZVLWAJB-HCUGZAAXSA-N

Canonic Smiles

C1CCC(CC1)NC1CCCCC1.OC(=O)C(NC(=O)OC(C)(C)C)C/C=C/c1ccccc1

Isomeric Smiles

C(=O)(NC(C(=O)O)C/C=C/c1ccccc1)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1

Calculated Properties

JChem

Acid pKa

4.102776

H Acceptors

H Donor

LogD (pH = 5.5)

1.7685342

LogD (pH = 7.4)

0.082436

Log P

3.1796281

Molar Refractivity

80.3079

Polarizability

30.997236

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(4E)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylpent-4-enoic acid; N-cyclohexylcyclohexanamine

Synonyms

(4E)-2-{[(tert-Butoxy)carbonyl]amino}-5-phenylpent -4-enoic acid; N-cyclohexylcyclohexanamine(4E)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylpent-4-enoic acid; N-cyclohexylcyclohexanamine

IUPAC Traditional name

(4E)-2-[(tert-butoxycarbonyl)amino]-5-phenylpent-4-enoic acid; dicha

Names and Identifiers

Registration numbers

MDL Number

MFCD06656859

PubChem SID

162058220

PubChem CID

51072052

Registration numbers

Properties