N-chenodeoxycholyl-2-fluoro-beta-alanine
TL;DR: N-chenodeoxycholyl-2-fluoro-beta-alanine (CAS 114818-27-8) is a chemical compound with molecular formula C27H44FNO5 and molecular weight 481.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-2-fluoropropanoic acid
Also Known As: Ncdcfa, N-Chenodeoxycholyl-2-fluoro-beta-alanine, 3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-2-fluoropropanoic acid, 2-Fluoro-3-[(3,7,24-trihydroxycholan-24-ylidene)amino]propanoic acid, 2-Fluoro-3-{[(8xi,9xi,14xi)-3alpha,7alpha,24-trihydroxy-5beta-cholan-24-ylidene]amino}propanoic acid
| Molecular Formula | C27H44FNO5 |
|---|---|
| Molecular Weight | 481.32 g/mol |
| LogP | 3.9322 |
| Topological Polar Surface Area | 106.86 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 481.32034 |
| Heavy Atoms | 34 |
| Complexity | 778.1194 |
Chemical Identifiers
| CAS Number | 114818-27-8 |
|---|---|
| SMILES | C[C@H](CCC(=O)NCC(C(=O)O)F)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
Product Overview
N-chenodeoxycholyl-2-fluoro-beta-alanine (CAS 114818-27-8), with molecular formula C27H44FNO5 and molecular weight 481.32 g/mol. IUPAC: 3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-2-fluoropropanoic acid.
Chemical Property Profile of N-chenodeoxycholyl-2-fluoro-beta-alanine
Property Insights of N-chenodeoxycholyl-2-fluoro-beta-alanine
The XLogP value of 3.9322 indicates that N-chenodeoxycholyl-2-fluoro-beta-alanine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 106.86 Ų falls within the moderate polarity range, balancing permeability and solubility for N-chenodeoxycholyl-2-fluoro-beta-alanine. Following Lipinski's Rule of Five, N-chenodeoxycholyl-2-fluoro-beta-alanine has 4 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of N-chenodeoxycholyl-2-fluoro-beta-alanine?
The CAS number of N-chenodeoxycholyl-2-fluoro-beta-alanine is 114818-27-8.
What is the molecular formula of N-chenodeoxycholyl-2-fluoro-beta-alanine?
The molecular formula of N-chenodeoxycholyl-2-fluoro-beta-alanine is C27H44FNO5.
What is the molecular weight of N-chenodeoxycholyl-2-fluoro-beta-alanine?
The molecular weight of N-chenodeoxycholyl-2-fluoro-beta-alanine is 481.32 g/mol.
Where can I buy N-chenodeoxycholyl-2-fluoro-beta-alanine?
You can request a quote for N-chenodeoxycholyl-2-fluoro-beta-alanine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-chenodeoxycholyl-2-fluoro-beta-alanine?
Yes, KEHONG BIO provides custom synthesis services for N-chenodeoxycholyl-2-fluoro-beta-alanine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.