2D structurePubChem CID 72172
Aitheantas
Bestatin
CAS 58970-76-6 · C16H24N2O4
01Aitheantas
| Lazychem ID | LC-100695 |
|---|---|
| CAS RN | 58970-76-6 |
| PubChem CID | 72172 |
| Molecular formula | C16H24N2O4 |
| Molecular weight | 308.37 g/mol |
| IUPAC name | (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid |
| InChIKey | VGGGPCQERPFHOB-RDBSUJKOSA-N |
02Struchtúr agus steiréicheimic
2D structurePubChem CID 72172
The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 3 |
|---|---|
| Ring count | 1 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O |
|---|---|
| InChI | Gan liostú |
03Stereochemistry
The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction
Published same-connectivity configurations
3 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 42051898
![Two-dimensional chemical structure of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid](/structures/pubchem/42051898-300.png)
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CAS not listed
VGGGPCQERPFHOB-MELADBBJSA-N
3 defined, 0 unassigned centres
2D structurePubChem CID 25202115
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Stádas san India
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Ainmneacha agus gaolta
API agus máthairdhruga
Gan liostú
Ainmneacha agus gaolta
- Bestatin
- Ubenimex
- 58970-76-6
- NK-421
- Ubenimexum
- I0J33N5627
- NSC-265489
- ((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)-L-leucine
- (3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine
- (S-(R*,S*))-N-(3-Amino-2-hydroxy-4-phenylbutyroyl)-L-leucine
- L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, (S-(R*,S*))-
- (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
06Foinsí
- S01PubChem CID 72172
Structure and machine-readable chemical identifiers.