Benzylpenicillenic acid
TL;DR: Benzylpenicillenic acid (CAS 3264-88-8) is a chemical compound with molecular formula C16H18N2O4S and molecular weight 334.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid
Also Known As: Benzylpenicillenic acid, Benzylpenicillin CP Impurity I, Benzylpenicillin Sodium Cp Impurity I, Valine, 3-mercapto-N-((5-oxo-2-(phenylmethyl)-4(5H)-oxazolylidene)methyl)-, 2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid
| Molecular Formula | C16H18N2O4S |
|---|---|
| Molecular Weight | 334.10 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 96.9 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 334.09872 |
| Heavy Atoms | 23 |
| Complexity | 438.0 |
Chemical Identifiers
| CAS Number | 3264-88-8 |
|---|---|
| SMILES | CC(C)(C(C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S |
| InChIKey | HKMIVRINPALWDY-UHFFFAOYSA-N |
Product Overview
Benzylpenicillenic acid (CAS 3264-88-8), with molecular formula C16H18N2O4S and molecular weight 334.10 g/mol. IUPAC: 2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid.
Chemical Property Profile of Benzylpenicillenic acid
Property Insights of Benzylpenicillenic acid
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzylpenicillenic acid. The TPSA of 96.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzylpenicillenic acid. Following Lipinski's Rule of Five, Benzylpenicillenic acid has 3 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 Benzylpenicillenic acid?
The CAS number of Benzylpenicillenic acid is 3264-88-8.
What is the molecular formula of Benzylpenicillenic acid?
The molecular formula of Benzylpenicillenic acid is C16H18N2O4S.
What is the molecular weight of Benzylpenicillenic acid?
The molecular weight of Benzylpenicillenic acid is 334.10 g/mol.
Where can I buy Benzylpenicillenic acid?
You can request a quote for Benzylpenicillenic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzylpenicillenic acid?
Yes, KEHONG BIO provides custom synthesis services for Benzylpenicillenic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.