3AI
Summary
| Name: | N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine |
| Formula: | C23 H38 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 466.637 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine |
| OpenEye OEToolkits | 1.7.0 | (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-phenyl-propyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NCC(N)Cc1ccccc1)CCSC)C)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@@H](N)Cc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)[CH](CCSC)NC[CH](N)Cc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@H](Cc1ccccc1)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NCC(Cc1ccccc1)N |
| InChI | InChI | 1.03 | InChI=1S/C23H38N4O4S/c1-5-15(2)20(23(30)31)27-21(28)16(3)26-22(29)19(11-12-32-4)25-14-18(24)13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,5,11-14,24H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t15-,16-,18-,19+,20-/m0/s1 |
| InChIKey | InChI | 1.03 | WTDYTUSSFIIXMV-HNULKUCHSA-N |
