(3S)-7-{[(benzyloxy)carbonyl]amino}-3-[(tert-butoxycarbonyl)amino]heptanoic acid|Boc-L-Nw-benzyloxycarbonyl-beta-homolysine|(3S)-7-{[(benzyloxy)carbonyl]amino}-3-{[(tert-butoxy)carbonyl]amino}heptan...

General Information

Structure

Molecular Formula

C₂₀H₃₀N₂O₆

Molecular Mass

394.462

Exact Mass

394.21038669

Charge

InChI

InChI=1S/C20H30N2O6/c1-20(2,3)28-19(26)22-16(13-17(23)24)11-7-8-12-21-18(25)27-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1

InChIKey

MAHOLRAVFZCBFL-INIZCTEOSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

4.3295293

H Acceptors

H Donor

LogD (pH = 5.5)

1.8319627

LogD (pH = 7.4)

0.08762102

Log P

3.0289197

Molar Refractivity

102.9868

Polarizability

40.48239

Polar Surface Area

113.96

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(3S)-7-{[(benzyloxy)carbonyl]amino}-3-{[(tert-butoxy)carbonyl]amino}heptanoic acid

IUPAC Traditional name

(3S)-7-{[(benzyloxy)carbonyl]amino}-3-[(tert-butoxycarbonyl)amino]heptanoic acid

Synonyms

Boc-L-Nw-benzyloxycarbonyl-beta-homolysine(S)-3-(Boc-氨基)-7-(Z-氨基)庚酸(S)-3-(Boc-amino)-7-(Z-amino)heptanoic acidBoc-β-Homolys(Z)-OHNβ-Boc-Nω-Z-L-β-高赖氨酸Nβ-Boc-Nω-Z-L-β-homolysine

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

Beilstein Number

MDL Number

Registration numbers

Properties