N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine
TL;DR: N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine (CAS 6134-98-1) is a chemical compound with molecular formula C12H15NO6S and molecular weight 301.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[benzenesulfonyl(2-carboxyethyl)amino]propanoic acid
Also Known As: N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine, 3,3'-benzenesulfonylimino-di-propionic acid, AE-848/08323031, 3-[benzenesulfonyl(2-carboxyethyl)amino]propanoic acid, 3,3'-[(phenylsulfonyl)imino]dipropanoic acid(non-preferred name)
| Molecular Formula | C12H15NO6S |
|---|---|
| Molecular Weight | 301.06 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 120.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 301.062 |
| Heavy Atoms | 20 |
| Complexity | 417.0 |
Chemical Identifiers
| CAS Number | 6134-98-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)S(=O)(=O)N(CCC(=O)O)CCC(=O)O |
| InChIKey | AUNHWJRZKLUWCF-UHFFFAOYSA-N |
Product Overview
N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine (CAS 6134-98-1), with molecular formula C12H15NO6S and molecular weight 301.06 g/mol. IUPAC: 3-[benzenesulfonyl(2-carboxyethyl)amino]propanoic acid.
Chemical Property Profile of N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine
Property Insights of N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine. The TPSA of 120.0 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine. Following Lipinski's Rule of Five, N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine has 2 hydrogen bond donor(s) and 7 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-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine?
The CAS number of N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine is 6134-98-1.
What is the molecular formula of N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine?
The molecular formula of N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine is C12H15NO6S.
What is the molecular weight of N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine?
The molecular weight of N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine is 301.06 g/mol.
Where can I buy N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine?
You can request a quote for N-(2-carboxyethyl)-N-(phenylsulfonyl)-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-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine?
Yes, KEHONG BIO provides custom synthesis services for N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.