n-Methyl-l-valyl-l-tryptophanol
PubChem CID: 91115345
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| Compound Synonyms | n-methyl-l-valyl-l-tryptophanol, N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide, NMVT, B9R |
|---|---|
| Topological Polar Surface Area | 77.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H25N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQYFURUBPANIIX-BBRMVZONSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.064 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.413 |
| Compound Name | n-Methyl-l-valyl-l-tryptophanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 303.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.195 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 303.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0108444727272725 |
| Inchi | InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1 |
| Smiles | CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)CO)NC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients