N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-aminopropanoic acid
Basic information
- CAS
174740-41-1- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
ADFFYCORFPMQQE-ISCFYSBKSA-N- Molecular formula
- C33H53NO4
- Average molar mass
- 527.8 g/mol
- Monoisotopic mass
- 527.39745918
Names & identifiers
- Preferred name
- N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-aminopropanoic acid
- IUPAC
- 3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid
Names & synonyms
174740-41-1N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-aminopropanoic acidbeta-Alanine, N-((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)-Betulinic acid NHEtCOOH deriv.CHEMBL334524DTXSID00938556N-[3,28-Dihydroxylup-20(29)-en-28-ylidene]-beta-alanineN-[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]-beta-alanineN-[3.beta.-Hydroxylup-20(29)-en-28-oyl]-3-aminopropanoic acid.Beta-Alanine, N-[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid
Database identifiers
- CAS
174740-41-1- PubChem CID
- 463454
- DTXSID
DTXSID00938556- ChEMBL
CHEMBL334524
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,000
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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