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Molecule
Batimastat
CAS: 130370-60-4 · C23H31N3O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130370-60-4
- Molecular Formula
- C23H31N3O4S2
- Molecular Mass
- 477.65 g/mol
Identifiers
CAS Registry Number
130370-60-4
SMILES
CN=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(O)=NO
InChI Key
XFILPEOLDIKJHX-QYZOEREBSA-N
InChI
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
Names and Synonyms
- Batimastat Common Name
- Butanediamide, N4-hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]-, (2R,3S)- Synonym
- Butanediamide, N4-hydroxy-N1-[2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]-, [2R-[1(S*),2R*,3S*]]- Synonym
- (2R,3S)-N4-Hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]butanediamide Synonym
- BB 94 Synonym
- Batimastat Synonym
- (2S,3R)-5-Methyl-3-[[(αS)-α-(methylcarbamoyl)phenethyl]carbamoyl]-2-[(2-thienylthio)methyl]hexanohydroxamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.65 g/mol | CAS Common Chemistry |
| 477.65200000000016 g/mol | RDKit | |
| 477.652 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C(NC(=O)C(CC(C)C)C(C(=O)NO)CSC=1SC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XFILPEOLDIKJHX-QYZOEREBSA-N | CAS Common Chemistry |
| Melting Point | 236-238 °C | CAS Common Chemistry |
| Name | Batimastat | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.00000000000001 Ų | RDKit |
| 118.0 Ų | RDKit | |
| LogP | 5.6185000000000045 | RDKit |
| 5.6185 | RDKit | |
| Molar Refractivity | 133.31390000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| Exact Mass | 477.17559847200005 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
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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.
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MW = 477.65 g/mol. Edit any field — others recompute live.
