(2S)-2-[[3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
PubChem CID: 101667551
Connections displayed (default: 10).
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-[[3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C25H33N5O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZVDGPHPBNNQBR-ZKGOZZDXSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.172 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.229 |
| Compound Name | (2S)-2-[[3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 531.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 531.233 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 531.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0088197263157914 |
| Inchi | InChI=1S/C25H33N5O8/c1-3-16(25(37)38)27-20(33)12-18(15-8-5-4-6-9-15)28-23(35)19(13-31)29-24(36)21(14(2)32)30-22(34)17-10-7-11-26-17/h4-11,14,16,18-19,21,26,31-32H,3,12-13H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)(H,37,38)/t14-,16-,18?,19-,21-/m0/s1 |
| Smiles | CC[C@@H](C(=O)O)NC(=O)CC(C1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)C2=CC=CN2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients