CAS 68076-39-1|tert-butyl N-(3-aminopropyl)-N-{4-[(tert-butoxycarbonyl)amino]butyl}carbamate|1,6-Bis-Boc-1,6,10-triazadecane|N1,N5-Bis-Boc-spermidine|N1,N5-二-Boc-1,8-二氨基-5-氮杂辛烷|{4-[(3-Aminop...

General Information

Structure

Molecular Formula

C₁₇H₃₅N₃O₄

Molecular Mass

345.4775

Exact Mass

345.26275662

Charge

InChI

InChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21)

InChIKey

AGIUPQUTLBAVDK-UHFFFAOYSA-N

Canonic Smiles

NCCCN(C(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C

Isomeric Smiles

CC(C)(C)OC(=O)NCCCCN(CCCN)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

15.9779825

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3827908

LogD (pH = 7.4)

-0.658453

Log P

1.6257265

Molar Refractivity

94.8365

Polarizability

37.390156

Polar Surface Area

93.89

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl N-(3-aminopropyl)-N-{4-[(tert-butoxycarbonyl)amino]butyl}carbamate

Synonyms

1,6-Bis-Boc-1,6,10-triazadecaneN1,N5-Bis-Boc-spermidineN1,N5-二-Boc-1,8-二氨基-5-氮杂辛烷{4-[(3-Aminopropyl)-tert-butoxycarbonylamino]butyl}carbamic acid tert-butyl ester{4-[(3-氨丙基)-叔丁氧基羰基氨基]丁基}氨基甲酸叔丁酯N1,N5-双-Boc-亚精胺N1,N5-Di-Boc-1,8-diamino-5-azaoctane1,6-双-Boc-1,6,10-三氮杂癸烷

IUPAC name

tert-butyl N-(3-aminopropyl)-N-(4-{[(tert-butoxy)carbonyl]amino}butyl)carbamate

Names and Identifiers

Registration numbers

Beilstein Number

MDL Number

CAS Number

PubChem CID