J9K
Summary
| Name: | tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate |
| Formula: | C23 H31 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 429.576 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | tert-butyl N-[(2S)-1-[3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2 |
| InChI | InChI | 1.03 | InChI=1S/C23H31N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | MVQZDJDMEHCEJW-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc1cccnc1)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSCCC(=O)NCc2cccnc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2 |
