S 4404
TL;DR: S 4404 (CAS 169335-45-9) is a chemical compound with molecular formula C28H33N7O9 and molecular weight 611.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S 4404
tert-butyl 2-[[(3S)-2-[(2S)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]-1,2-oxazolidine-3-carbonyl]amino]acetate
Also Known As: Nbd-beta-ala-phe-opr-gly-otbu, S 4404, S-4404, tert-butyl 2-[[(3S)-2-[(2S)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]-1,2-oxazolidine-3-carbonyl]amino]acetate, 4-Nitrobenzo-2-oxa-1,3-diazol-beta-ala-phe-5-oxapro-gly-t-butylester
| Molecular Formula | C28H33N7O9 |
|---|---|
| Molecular Weight | 611.23 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 611.23395 |
| Heavy Atoms | 44 |
| Complexity | 1040.0 |
Chemical Identifiers
| CAS Number | 169335-45-9 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CNC(=O)[C@@H]1CCON1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCNC3=CC=C(C4=NON=C34)[N+](=O)[O-] |
| InChIKey | PGVQJGYCONKDDM-FPOVZHCZSA-N |
Product Overview
S 4404 (CAS 169335-45-9), with molecular formula C28H33N7O9 and molecular weight 611.23 g/mol. IUPAC: tert-butyl 2-[[(3S)-2-[(2S)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]-1,2-oxazolidine-3-carbonyl]amino]acetate.
Chemical Property Profile of S 4404
Property Insights of S 4404
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S 4404. The TPSA of 211.0 Ų indicates high polarity, suggesting S 4404 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, S 4404 has 3 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S 4404?
The CAS number of S 4404 is 169335-45-9.
What is the molecular formula of S 4404?
The molecular formula of S 4404 is C28H33N7O9.
What is the molecular weight of S 4404?
The molecular weight of S 4404 is 611.23 g/mol.
Where can I buy S 4404?
You can request a quote for S 4404 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S 4404?
Yes, KEHONG BIO provides custom synthesis services for S 4404 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.