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Molecule
6-[[5-[(3As,4S,6Ar)-Hexahydro-2-Oxo-1H-Thieno[3,4-D]Imidazol-4-Yl]-1-Oxopentyl]Amino]Hexanoic Acid
CAS: 72040-64-3 · C16H27N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72040-64-3
- Molecular Formula
- C16H27N3O4S
- Molecular Mass
- 357.48 g/mol
Identifiers
CAS Registry Number
72040-64-3
SMILES
O=C(O)CCCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChI Key
CMUGHZFPFWNUQT-HUBLWGQQSA-N
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
Names and Synonyms
- 6-[[5-[(3As,4S,6Ar)-Hexahydro-2-Oxo-1H-Thieno[3,4-D]Imidazol-4-Yl]-1-Oxopentyl]Amino]Hexanoic Acid Synonym
- Hexanoic acid, 6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]- Synonym
- Hexanoic acid, 6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-, [3aS-(3aα,4β,6aα)]- Synonym
- Hexanoic acid, 6-[5-(tetrahydro-2-oxothieno[3,4-d]imidazolin-4-yl)valeramido]- Synonym
- 1H-Thieno[3,4-d]imidazole, hexanoic acid deriv. Synonym
- 6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]hexanoic acid Synonym
- 6-Biotinamidocaproic acid Synonym
- 6-[(Biotinyl)amino]hexanoic acid Synonym
- Biotin X Synonym
- 6-(Biotinylamino)caproic acid Synonym
- N-Biotinyl-6-aminohexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.48 g/mol | CAS Common Chemistry |
| 357.47600000000006 g/mol | RDKit | |
| 357.476 g/mol | RDKit | |
| 357.469 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NCCCCCC(=O)O)C2N1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CMUGHZFPFWNUQT-HUBLWGQQSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]hexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.51 Ų | RDKit |
| LogP | 2.5180999999999996 | RDKit |
| 2.5181 | RDKit | |
| Molar Refractivity | 96.52410000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 357.172227344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 357.48 g/mol. Edit any field — others recompute live.
