(2S)-N-Acetyl-2-[4-(ethoxycarbonylamino)phenyl]glycine
PubChem CID: 10850332
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| Compound Synonyms | giganticine, CHEMBL477129, (2S)-N-Acetyl-2-[4-(ethoxycarbonylamino)phenyl]glycine, (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic Acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | CCOC=O)Ncccccc6))[C@@H]C=O)O))NC=O)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16N2O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LXZCEJOKBHKJLM-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.535 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.832 |
| Synonyms | giganticine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)NC, CC(=O)O, cNC(=O)OC |
| Compound Name | (2S)-N-Acetyl-2-[4-(ethoxycarbonylamino)phenyl]glycine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.106 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1630360000000004 |
| Inchi | InChI=1S/C13H16N2O5/c1-3-20-13(19)15-10-6-4-9(5-7-10)11(12(17)18)14-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t11-/m0/s1 |
| Smiles | CCOC(=O)NC1=CC=C(C=C1)[C@@H](C(=O)O)NC(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Source_db:npass_chem_all