Oglufanide | SBID = 1935 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 146.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -2.7 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 5.0 | ||
| Number of H-Bond Acceptors: | 6.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 2.0 | ||
| 3D Volume/Å3: | 251.4 | ||
| Sum Formula: | C16H19N3O5 | ||
| M / g/mol: | 333.34 | ||
| Complexity: | 484.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: aromatic, typical guest, amino acid
- Name: Oglufanide
- Preferred Abbreviation: L-Glu-L-Trp
- IUPAC Name: (4S)-4-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
- CAS: 38101-59-6
- CID: 100094
- InChiKey: LLEUXCDZPQOJMY-AAEUAGOBSA-N
- InChi: InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1
- CanoSmiles: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCC(=O)O)N
- IsoSmiles: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N
