2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid

C16H18N2O2S — CID 102925740

IUPAC2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid
SMILESCc1cc(C)nc(SCC(N)(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H18N2O2S/c1-11-8-12(2)18-14(9-11)21-10-16(17,15(19)20)13-6-4-3-5-7-13/h3-9H,10,17H2,1-2H3,(H,19,20)
InChIKeyAXRMIQMYCNVICS-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.73
Rot. Bonds5

About 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid

2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid (PubChem CID 102925740) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid
PubChem CID102925740
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid
SMILESCc1cc(C)nc(SCC(N)(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H18N2O2S/c1-11-8-12(2)18-14(9-11)21-10-16(17,15(19)20)13-6-4-3-5-7-13/h3-9H,10,17H2,1-2H3,(H,19,20)
InChIKeyAXRMIQMYCNVICS-UHFFFAOYSA-N
XLogP2.73
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid?
The IUPAC name of 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid (CID 102925740) is 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid.
What is the SMILES notation for 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid?
The canonical SMILES for 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid is Cc1cc(C)nc(SCC(N)(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid?
The InChIKey is AXRMIQMYCNVICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-8-12(2)18-14(9-11)21-10-16(17,15(19)20)13-6-4-3-5-7-13/h3-9H,10,17H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid?
2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid has a molecular weight of 302.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid is sourced from PubChem (CID 102925740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).