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Molecule
Marimastat
CAS: 154039-60-8 · C15H29N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154039-60-8
- Molecular Formula
- C15H29N3O5
- Molecular Mass
- 331.41 g/mol
Identifiers
CAS Registry Number
154039-60-8
SMILES
CN=C(O)[C@@H](N=C(O)[C@H](CC(C)C)[C@H](O)C(O)=NO)C(C)(C)C
InChI Key
OCSMOTCMPXTDND-OUAUKWLOSA-N
InChI
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
Names and Synonyms
- Marimastat Common Name
- Butanediamide, N4-[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-N1,2-dihydroxy-3-(2-methylpropyl)-, (2S,3R)- Synonym
- Butanediamide, N4-[2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-N1,2-dihydroxy-3-(2-methylpropyl)-, [2S-[N4(R*),2R*,3S*]]- Synonym
- (2S,3R)-N4-[(1S)-2,2-Dimethyl-1-[(methylamino)carbonyl]propyl]-N1,2-dihydroxy-3-(2-methylpropyl)butanediamide Synonym
- BB 2516 Synonym
- Marimastat Synonym
- GI 5712 Synonym
- TA 2516 Synonym
- KB-R 8898 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.41 g/mol | CAS Common Chemistry |
| 331.41300000000007 g/mol | RDKit | |
| 331.413 g/mol | RDKit | |
| Canonical SMILES | O=C(NO)C(O)C(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OCSMOTCMPXTDND-OUAUKWLOSA-N | CAS Common Chemistry |
| Name | Marimastat | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.23000000000002 Ų | RDKit |
| 138.23 Ų | RDKit | |
| LogP | 2.3127999999999993 | RDKit |
| 2.3128 | RDKit | |
| Molar Refractivity | 90.09670000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 331.210721028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 331.41 g/mol. Edit any field — others recompute live.
