2-(2-amino-3-phenylpropanamido)-4-(methylthio)butanamide | SBID = 1253 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 124.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.0 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 3.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 2.0 | ||
| 3D Volume/Å3: | 233.1 | ||
| Sum Formula: | C14H21N3O2S | ||
| M / g/mol: | 295.4 | ||
| Complexity: | 320.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest
- Name: 2-(2-amino-3-phenylpropanamido)-4-(methylthio)butanamide
- Preferred Abbreviation: 2-(2-amino-3-phenylpropanamido)-4-(methylthio)butanamide
- IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
- CAS: 64563-22-0
- CID: 12790903
- InChiKey: MBNJPHPFGXSSTO-RYUDHWBXSA-N
- InChi: InChI=1S/C14H21N3O2S/c1-20-8-7-12(13(16)18)17-14(19)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H2,16,18)(H,17,19)/t11-,12-/m0/s1
- CanoSmiles: CSCCC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)N
- IsoSmiles: CSCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N
