Back to Search
Nhs-Lc-Biotin
CAS: 72040-63-2 | C20H30N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72040-63-2
Molecular Formula:
C20H30N4O6S
Molecular Mass:
454.55 g/mol
Names and Synonyms:
Nhs-Lc-Biotin
Hexanoic acid, 6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-, 2,5-dioxo-1-pyrrolidinyl ester
1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]hexahydro-2-oxo-, [3aS-(3aα,4β,6aα)]-
1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]hexahydro-2-oxo-, (3aS,4S,6aR)-
N-Hydroxysuccinimidyl 6-(biotinamido)hexanoate
N-Hydroxysuccinimidyl biotinamidocaproate
NHS-LC-Biotin
N-[5-(Succinimidyloxycarbonyl)pentyl]biotin amide
Succinimidyl-6-(biotinamido) hexanoate
D-(+)-Biotinyl-ε-aminocaproic acid N-hydroxysuccimide ester
B 1582
6-[(Biotinyl)amino]hexanoic acid N-hydroxysuccinimide ester
5-(N-Succinimidyloxycarbonyl)pentyl d-biotinamide
EZ-Link NHS-LC-Biotin
Biotin-LC-NHS
Biotin-X, SE
Biotinamidocaproate N-hydroxysuccinimide ester
Enzotin
Identifiers:
SMILES:
O=C(CCCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21)ON1C(=O)CCC1=O
InChI:
InChI=1S/C20H30N4O6S/c25-15(7-4-3-6-14-19-13(12-31-14)22-20(29)23-19)21-11-5-1-2-8-18(28)30-24-16(26)9-10-17(24)27/h13-14,19H,1-12H2,(H,21,25)(H2,22,23,29)/t13-,14-,19-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.55 g/mol | CAS Common Chemistry |
| 454.5490000000002 g/mol | RDKit | |
| 454.18860567999997 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30N4O6S/c25-15(7-4-3-6-14-19-13(12-31-14)22-20(29)23-19)21-11-5-1-2-8-18(28)30-24-16(26)9-10-17(24)27/h13-14,19H,1-12H2,(H,21,25)(H2,22,23,29)/t13-,14-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVGHPGOONBRLCX-NJSLBKSFSA-N | CAS Common Chemistry |
| Name | NHS-LC-Biotin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 140.89 Ų | RDKit |
| LogP | 2.0407 | RDKit |
| Molar Refractivity | 116.06730000000007 | RDKit |
