Phe Aminodiol isostere
TL;DR: Phe Aminodiol isostere (CAS 162540-10-5) is a chemical compound with molecular formula C40H54N4O8 and molecular weight 718.39 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl N-[(2S,3R)-1-[4-[3-(1,3-benzoxazol-2-yl)propoxy]phenyl]-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]butan-2-yl]carbamate
Also Known As: Phe Aminodiol isostere, BMS-186318 analog 26, 12-Oxa-2,6,10-triazatetradecanoic acid, 3-((4-(3-(2-benzoxazolyl)propoxy)phenyl)methyl)-4,8-dihydroxy-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-, (1R,2S(2S,3R))-N-(3-((3-(((1,1-Dimethylethoxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)-2-hydroxy-1-(phenylmethyl)propyl)-N2-((phenylmethoxy)carbonyl)-L-alaninamide, [1R*,2S*(2S*,3R*)]-N-[3-[[3-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-hydroxy-1-(phenylmethyl)propyl]-N2-[(phenylmethoxy)carbonyl]-L-alaninamide
| Molecular Formula | C40H54N4O8 |
|---|---|
| Molecular Weight | 718.39 g/mol |
| LogP | 6.2 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 21 |
| Exact Mass | 718.39417 |
| Heavy Atoms | 52 |
| Complexity | 1050.0 |
Chemical Identifiers
| CAS Number | 162540-10-5 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCCC3=NC4=CC=CC=C4O3)NC(=O)OC(C)(C)C)O)O |
| InChIKey | SYMCBBYJOYFSNB-PSWJWLENSA-N |
Product Overview
Phe Aminodiol isostere (CAS 162540-10-5), with molecular formula C40H54N4O8 and molecular weight 718.39 g/mol. IUPAC: tert-butyl N-[(2S,3R)-1-[4-[3-(1,3-benzoxazol-2-yl)propoxy]phenyl]-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]butan-2-yl]carbamate.
Chemical Property Profile of Phe Aminodiol isostere
Property Insights of Phe Aminodiol isostere
The XLogP value of 6.2 indicates that Phe Aminodiol isostere is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 164.0 Ų indicates high polarity, suggesting Phe Aminodiol isostere may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Phe Aminodiol isostere has 5 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Phe Aminodiol isostere?
The CAS number of Phe Aminodiol isostere is 162540-10-5.
What is the molecular formula of Phe Aminodiol isostere?
The molecular formula of Phe Aminodiol isostere is C40H54N4O8.
What is the molecular weight of Phe Aminodiol isostere?
The molecular weight of Phe Aminodiol isostere is 718.39 g/mol.
Where can I buy Phe Aminodiol isostere?
You can request a quote for Phe Aminodiol isostere directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phe Aminodiol isostere?
Yes, KEHONG BIO provides custom synthesis services for Phe Aminodiol isostere and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.