l-Alanine, N-(4-butylbenzoyl)-, pentyl ester
PubChem CID: 6424441
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| Compound Synonyms | l-Alanine, N-(4-butylbenzoyl)-, pentyl ester, XFUWYBSDJXIXSA-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 2-[(4-butylbenzoyl)amino]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C19H29NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFUWYBSDJXIXSA-UHFFFAOYSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.393 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.032 |
| Compound Name | l-Alanine, N-(4-butylbenzoyl)-, pentyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.49130247826087 |
| Inchi | InChI=1S/C19H29NO3/c1-4-6-8-14-23-19(22)15(3)20-18(21)17-12-10-16(11-13-17)9-7-5-2/h10-13,15H,4-9,14H2,1-3H3,(H,20,21) |
| Smiles | CCCCCOC(=O)C(C)NC(=O)C1=CC=C(C=C1)CCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients