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

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Related Compounds

1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol
CID 102926742
2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
CID 102925625
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-phenylacetamide
CID 162689286
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanehydrazide
CID 102926020
methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate
CID 102925738
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid
CID 102924386
2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid
CID 79326681
2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 102924432
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102924478
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
2-amino-2-phenyl-3-sulfanylpropanoic acid
CID 22619315
2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 102925774

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).