A1AAG
Summary
| Name: | (2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid |
| Formula: | C14 H25 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 380.331 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[[(3~{S})-3-acetamido-4-(ethylamino)-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)CCC(CP(=O)(O)CCC(NC(C)=O)C(=O)NCC)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H25N2O8P/c1-3-15-13(20)11(16-9(2)17)6-7-25(23,24)8-10(14(21)22)4-5-12(18)19/h10-11H,3-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t10-,11+/m1/s1 |
| InChIKey | InChI | 1.06 | FBTVOHNDHFNRHH-MNOVXSKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)[C@H](CC[P](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)NC(C)=O |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH](CC[P](O)(=O)C[CH](CCC(O)=O)C(O)=O)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)[C@H](CCP(=O)(C[C@@H](CCC(=O)O)C(=O)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)C(CCP(=O)(CC(CCC(=O)O)C(=O)O)O)NC(=O)C |
