2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid

C24H24N2O4S — CID 23436113

IUPAC2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid
SMILESCSCCC(N)(C(=O)O)C(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1
InChIInChI=1S/C24H24N2O4S/c1-31-13-11-24(25,23(28)29)22(27)20-10-9-19(30-16-17-6-5-12-26-15-17)14-21(20)18-7-3-2-4-8-18/h2-10,12,14-15H,11,13,16,25H2,1H3,(H,28,29)
InChIKeyWBXBEHHEVWLNSD-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.05
Rot. Bonds10

About 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid

2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid (PubChem CID 23436113) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid
PubChem CID23436113
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid
SMILESCSCCC(N)(C(=O)O)C(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1
InChIInChI=1S/C24H24N2O4S/c1-31-13-11-24(25,23(28)29)22(27)20-10-9-19(30-16-17-6-5-12-26-15-17)14-21(20)18-7-3-2-4-8-18/h2-10,12,14-15H,11,13,16,25H2,1H3,(H,28,29)
InChIKeyWBXBEHHEVWLNSD-UHFFFAOYSA-N
XLogP4.05
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-phenyl-4-(pyridin-3-ylmethoxy)benzoate
CID 10805572
ethyl 2-pyridin-4-yl-4-(pyridin-3-ylmethoxy)benzoate
CID 139890718
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
2-(4-phenylphenyl)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 52655964
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
[3-(pyridin-3-ylmethoxy)phenyl] benzoate
CID 11460927
2-[4-(pyridin-3-ylmethoxy)phenoxy]acetamide
CID 47294468
2-amino-2-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]propanamide;dihydrochloride
CID 119846147

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid?
The IUPAC name of 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid (CID 23436113) is 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid.
What is the SMILES notation for 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid?
The canonical SMILES for 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid is CSCCC(N)(C(=O)O)C(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1.
What is the InChIKey of 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid?
The InChIKey is WBXBEHHEVWLNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-31-13-11-24(25,23(28)29)22(27)20-10-9-19(30-16-17-6-5-12-26-15-17)14-21(20)18-7-3-2-4-8-18/h2-10,12,14-15H,11,13,16,25H2,1H3,(H,28,29).
What are the key properties of 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid?
2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]butanoic acid is sourced from PubChem (CID 23436113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).