CAS 72040-64-3|6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid|6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanoic acid|6-{5-[(3aS,4...

General Information

Structure

Molecular Formula

C₁₆H₂₇N₃O₄S

Molecular Mass

357.46828

Exact Mass

357.17222736

Charge

InChI

InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

InChIKey

CMUGHZFPFWNUQT-HUBLWGQQSA-N

Canonic Smiles

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

Isomeric Smiles

N1[C@@H]2[C@H](NC1=O)[C@@H](SC2)CCCCC(=O)NCCCCCC(=O)O

Calculated Properties

JChem

Acid pKa

4.471876

H Acceptors

H Donor

LogD (pH = 5.5)

-0.4367284

LogD (pH = 7.4)

-2.2026417

Log P

0.62895167

Molar Refractivity

91.5108

Polarizability

35.958576

Polar Surface Area

107.53

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.06

LOG S

-3.71

Solubility (Water)

6.93e-02 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic AcidN-(+)-Biotinyl-6-aminohexanoic acidN-(+)-Biotinyl-6-aminocaproic acid(+)-Biotin-ε-aminocaproic acidBiotin-X6-((Biotinoyl)amino)hexanoic acidN-Biotinylcaproic AcidBiotin X6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]hexanoic Acid6-[(Biotinyl)amino]hexanoic acid

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

72040-64-3

Beilstein Number

706392

PubChem CID

446905