Dencichin
PubChem CID: 440259
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| Compound Synonyms | Dencichin, 5302-45-4, Dencichine, L-Dencichin, (S)-2-Amino-3-(carboxyformamido)propanoic acid, BOAA, beta-ODAP, beta-N-oxalylamino-L-alanine, Ox-Dapro, 3-N-Oxalyl-L-2,3-diaminopropanoic acid, UNII-O8VT5BZ48B, Nbeta-Oxalylamino-L-alanine, (2S)-2-amino-3-(oxaloamino)propanoic acid, O8VT5BZ48B, 3-((Carboxycarbonyl)amino)-L-alanine, Neurotoxin (Lathyrus sativus), beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid, L-Alanine, 3-((carboxycarbonyl)amino)-, 3-[(carboxycarbonyl)amino]-L-alanine, L-3-Oxalylamino-2-aminopropionic acid, BRN 2259036, (2-Amino-2-carboxyethyl)-L-oxamic acid, 3-N-Oxalyl-L-2,3-diaminopropionic acid, N(3)-oxalyl-L-2,3-diaminopropionic acid, CHEBI:16399, 3-N-OXALYL-L-2,3-DIAMINOPROPANOICACID, beta-N-Oxalo-L-alpha,eta-diaminopropionic acid, beta-N-Oxalo-L-alpha,beta-diaminopropionic acid, (S)-beta-Oxalyl-alpha,beta-diaminopropionic acid, OXAMIC ACID, (2-AMINO-2-CARBOXYETHYL)-, L-, 3-[(carboxycarbonyl)amino]alanine, N3-Oxalyl-L-2,3-diaminopropanoate, 3-((CARBOXYCARBONYL)AMINO)ALANINE, L-, (2S)-2-amino-3-(carboxyformamido)propanoic acid, L-alpha-Amino-beta-oxalylaminopropionic acid, (2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid, beta-N-Oxalyl-L-alpha,beta-diaminopropionate, (2S)-2-amino-3-((carboxycarbonyl)amino)propanoic acid, 3-(Oxaloamino)alanine, L-BOAA, , A-n-oxalylamino-l-alanine, SCHEMBL829989, DTXSID90967517, 3-(Carboxycarbonylamino)-L-alanine, beta-ODAP, >=98% (HPLC), HY-N1477, N.BETA.-OXALYLAMINO-L-ALANINE, AKOS006272383, beta-N-oxalylaminoalanine, (L)-isomer, AC-34759, AS-63463, DA-52434, DB-290254, oxalyldiaminopropionic acid, (L-Ala)-isomer, CS-0016985, NS00094421, (S)-2-amino-3-(carboxyformamido)propanoicacid, C04209, O10211, beta-N-oxalyl-l-alpha,beta-diaminopropanoic acid, Q409824, N-Oxalyl-L-alpha-beta-diaminopropionic acid (BOAA,ODAP) |
|---|---|
| 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 | N[C@H]C=O)O))CNC=O)C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-3-(oxaloamino)propanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEEQFPMRODQIKX-REOHCLBHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -1.248 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.982 |
| Synonyms | dencichin |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, CNC(=O)C(=O)O |
| Compound Name | Dencichin |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | 1.9747064 |
| Inchi | InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 |
| Smiles | C([C@@H](C(=O)O)N)NC(=O)C(=O)O |
| Nring | 0.0 |
| 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 Capparis Masaikai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nectandra Pichurim (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pityrogramma Tartarea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all