2'-Deoxymugineic acid
PubChem CID: 189811
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| Compound Synonyms | 2'-Deoxymugineic acid, 74235-24-8, 2'-Dma, (2S)-1-[(3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]propyl]azetidine-2-carboxylic acid, CHEBI:19274, (13C4)-2'-deoxymugineic acid, 1-Azetidinebutanoicacid, 2-carboxy-a-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-,(aS,2S)-, 2 inverted exclamation marka-Deoxymugineic Acid, (2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]azetidine-2-carboxylic acid, (2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid, 1-Azetidinebutanoic acid, 2-carboxy-alpha-((3-carboxy-3-hydroxypropyl)amino)-, (2S-(1(alphar*(R*)),2R*))-, (2S)-1-((3S)-3-carboxy-3-(((3S)-3-carboxy-3-hydroxypropyl)amino)propyl)azetidine-2-carboxylic acid, SCHEMBL1059538, DTXSID50995715, CUZKLRTTYZOCSD-CIUDSAMLSA-N, AKOS030242921, HY-W127849, CS-0186017, G91406, Q27109156, (S)-1-((S)-3-Carboxy-3-(((S)-3-carboxy-3-hydroxypropyl)amino)propyl)azetidine-2-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | O[C@H]C=O)O))CCN[C@H]C=O)O))CCNCC[C@H]4C=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CNC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-1-[(3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]propyl]azetidine-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -5.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20N2O7 |
| Scaffold Graph Node Bond Level | C1CNC1 |
| Inchi Key | CUZKLRTTYZOCSD-CIUDSAMLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 2' -deoxymugineic acid, 2'-deoxymugineic acid, 2-deoxymugineic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN(C)C, CNC, CO |
| Compound Name | 2'-Deoxymugineic acid |
| Exact Mass | 304.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.127 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 304.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 |
| Smiles | C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Linum Perenne (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17388893 - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362140