V2A
Summary
| Name: | neoseptin 3 |
| Synonyms: | tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate |
| Formula: | C29 H34 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 474.591 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl (2~{S})-2-[[4-azanyl-3-[2-(4-hydroxyphenyl)ethyl]phenyl]carbonylamino]-4-phenyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1ccccc1)CC(C(OC(C)(C)C)=O)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N |
| InChI | InChI | 1.03 | InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | OACODUCFPHHCIH-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)[CH](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N |
