(2R,6S)-2-amino-6-[[(4S)-4-carboxy-4-[[(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-7-(carboxymethylamino)-7-oxoheptanoic acid
PubChem CID: 162883172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 275.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,6S)-2-amino-6-[[(4S)-4-carboxy-4-[[(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-7-(carboxymethylamino)-7-oxoheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.3 |
| Molecular Formula | C20H33N5O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNZKYQHTFUFVSS-QWQWKMKNSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.715 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.452 |
| Compound Name | (2R,6S)-2-amino-6-[[(4S)-4-carboxy-4-[[(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-7-(carboxymethylamino)-7-oxoheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 519.218 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.218 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 519.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.05185039999999863 |
| Inchi | InChI=1S/C20H33N5O11/c1-9(23-17(31)10(2)26)16(30)25-13(20(35)36)6-7-14(27)24-12(18(32)22-8-15(28)29)5-3-4-11(21)19(33)34/h9-13,26H,3-8,21H2,1-2H3,(H,22,32)(H,23,31)(H,24,27)(H,25,30)(H,28,29)(H,33,34)(H,35,36)/t9-,10+,11+,12-,13-/m0/s1 |
| Smiles | C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)NCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients