3-Amino-N-(carboxycarbonyl)alanine
PubChem CID: 107978
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| Compound Synonyms | 3-Amino-N-(carboxycarbonyl)alanine, 3-amino-2-(oxaloamino)propanoic acid, 7554-89-4, L-3-Amino-2-(oxalylamino)propanoic acid, Z314VG22WI, 3-amino-N-(carboxycarbonyl)-DL-alanine, beta-N-Oxalylaminoalanine, UNII-Z314VG22WI, 3-AMINO-2-(CARBOXYFORMAMIDO)PROPANOIC ACID, CHEBI:173813, 2-Oxalylamino-3-aminopropionic acid, (2-amino-1-carboxyethyl)oxamic acid, Alanine, 3-amino-N-(carboxycarbonyl)-, Q27294927 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | NCCC=O)O))NC=O)C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in seeds of Lathyrus sativus (chickling pea). L-3-Amino-2-(oxalylamino)propanoic acid is found in pulses. |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-amino-2-(oxaloamino)propanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8N2O5 |
| Inchi Key | FNXJKVNOUQAQMB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 3-Amino-2-(oxalylamino)propanoic acid, L-form, 3-amino-N-(Carboxycarbonyl)-L-alanine, BOAA, L-Alanine, 3-amino-N-(carboxycarbonyl)-, Oxalyldiaminopropionic acid, L-3-Amino-2-(oxalylamino)propanoate, 3-oxalylamino-2-Aminopropionic acid, Carboxycarbonyl-aminoalanine, Lathyrus neurotoxin, ODAP, beta-N-oxalylamino-L-Alanine, beta-N-Oxalylaminoalanine, Dencichin, Dencichine, Oxalyldiaminopropionic acid, (L-ala)-isomer, 2-oxalylamino-3-Aminopropionic acid, L-BOAA, beta-N-Oxalylaminoalanine, (L)-isomer, (2-amino-2-Carboxymethyl)-L-oxamic acid, Oxalylaminoalanine, 3-Amino-2-(carboxyformamido)propanoate, 3-Amino-N-(carboxycarbonyl)alanine, 3-Amino-N-(carboxycarbonyl)-DL-alanine, 3-amino-n-(carboxycarbonyl)alanine, beta-n-oxalylaminoalanine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, CNC(=O)C(=O)O |
| Compound Name | 3-Amino-N-(carboxycarbonyl)alanine |
| Kingdom | Organic compounds |
| Exact Mass | 176.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.043 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 176.13 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12) |
| Smiles | C(C(C(=O)O)NC(=O)C(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | N-acyl-alpha amino acids |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Reference:ISBN:9780387706375