(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate
PubChem CID: 25201828
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| Compound Synonyms | N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-), (2S)-2-azaniumyl-3-[(carboxylatoformyl)amino]propanoate, N3-Oxalyl-L-2,3-diaminopropanoate, L-alpha-Amino-beta-oxalylaminopropionic acid, beta-N-Oxalyl-L-alpha,beta-diaminopropionate, N3-oxalyl-L-2,3-diaminopropionic acid, (2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate, CHEBI:57758, N-3-oxalyl-L-2,3-diaminopropanoate, N(3)-oxalyl-L-2,3-diaminopropanoate, Q27124922, (2S)-2-ammonio-3-[(carboxylatocarbonyl)amino]propanoate, (2S)-2-azaniumyl-3-[(carboxylatocarbonyl)amino]propanoate |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-azaniumyl-3-[(carboxylatoformyl)amino]propanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -2.8 |
| Is Pains | False |
| Molecular Formula | C5H7N2O5- |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEEQFPMRODQIKX-REOHCLBHSA-M |
| Fcsp3 | 0.4 |
| Logs | -1.248 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.982 |
| Compound Name | (2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.035 |
| Formal Charge | -1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 175.035 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 175.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.4265560000000002 |
| 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)/p-1/t2-/m0/s1 |
| Smiles | C([C@@H](C(=O)[O-])[NH3+])NC(=O)C(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Source_db:cmaup_ingredients