N-Acetyl-L-aspartic acid | SBID = 739 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 104.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -1.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 3.0 | ||
| Number of H-Bond Acceptors: | 5.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 1.0 | ||
| 3D Volume/Å3: | 127.7 | ||
| Sum Formula: | C6H9NO5 | ||
| M / g/mol: | 175.14 | ||
| Complexity: | 212.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: aminoacid derivative
- Name: N-Acetyl-L-aspartic acid
- Preferred Abbreviation: N-Acetyl-L-aspartic acid
- IUPAC Name: (2S)-2-acetamidobutanedioic acid
- CAS: 997-55-7
- CID: 65065
- InChiKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
- InChi: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
- CanoSmiles: CC(=O)NC(CC(=O)O)C(=O)O
- IsoSmiles: CC(=O)N[C@@H](CC(=O)O)C(=O)O
