CAS 62062-43-5|(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[(tert-butoxycarbonyl)amino]hexanoic acid|(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]...

General Information

Structure

Molecular Formula

C₂₁H₃₆N₄O₆S

Molecular Mass

472.59874

Exact Mass

472.23555589

Charge

InChI

InChI=1S/C21H36N4O6S/c1-21(2,3)31-20(30)24-13(18(27)28)8-6-7-11-22-16(26)10-5-4-9-15-17-14(12-32-15)23-19(29)25-17/h13-15,17H,4-12H2,1-3H3,(H,22,26)(H,24,30)(H,27,28)(H2,23,25,29)/t13-,14-,15-,17-/m0/s1

InChIKey

XTQNFOCBPUXJCS-JKQORVJESA-N

Canonic Smiles

O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C

Isomeric Smiles

O=C1N[C@@H]2[C@@H](SC[C@@H]2N1)CCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

3.9344199

H Acceptors

H Donor

LogD (pH = 5.5)

-0.42948574

LogD (pH = 7.4)

-2.0523949

Log P

1.1431013

Molar Refractivity

119.5335

Polarizability

47.12176

Polar Surface Area

145.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[(tert-butoxycarbonyl)amino]hexanoic acid

IUPAC name

(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid

Synonyms

N-t-BOC-biocytinN2-[(1,1-Dimethylethoxy)carbonyl]-N6-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-lysineNε-生物素基-Nα-Boc-L-赖氨酸Nα-Boc-biocytinNα-Boc-Nε-生物素基-L-赖氨酸Nα-Boc-Nε-biotinyl-L-lysineNε-Biotinyl-Nα-Boc-L-lysineNα-Boc-生物胞素

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

Beilstein Number

PubChem CID