(3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid
TL;DR: (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid (CAS 174740-50-2) is a chemical compound with molecular formula C47H72N2O5 and molecular weight 744.54 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S)-3-[8-[[(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]octanoylamino]-3-phenylpropanoic acid
Also Known As: Betulinic acid NH-HepCONHEtCOOH deriv., (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid, Benzenepropanoic acid, beta-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-, (S)-, (3R,S)-N'-[N-[3.beta.-Hydroxylup-20(29)-en-28-oyl]-3-amino-3-phenylpropionic acid, (3S)-3-[(8-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)amino]-3-phenylpropanoic acid
| Molecular Formula | C47H72N2O5 |
|---|---|
| Molecular Weight | 744.54 g/mol |
| LogP | 10.4 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 14 |
| Exact Mass | 744.5441 |
| Heavy Atoms | 54 |
| Complexity | 1390.0 |
Chemical Identifiers
| CAS Number | 174740-50-2 |
|---|---|
| SMILES | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)N[C@@H](CC(=O)O)C6=CC=CC=C6 |
| InChIKey | KDEXIODLCMZUMC-UTHQSOLLSA-N |
Product Overview
(3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid (CAS 174740-50-2), with molecular formula C47H72N2O5 and molecular weight 744.54 g/mol. IUPAC: (3S)-3-[8-[[(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]octanoylamino]-3-phenylpropanoic acid.
Chemical Property Profile of (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid
Property Insights of (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid
The XLogP value of 10.4 indicates that (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid. Following Lipinski's Rule of Five, (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid has 4 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid?
The CAS number of (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid is 174740-50-2.
What is the molecular formula of (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid?
The molecular formula of (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid is C47H72N2O5.
What is the molecular weight of (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid?
The molecular weight of (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid is 744.54 g/mol.
Where can I buy (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid?
You can request a quote for (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid?
Yes, KEHONG BIO provides custom synthesis services for (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.