(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid

C13H18N2O4S — CID 107774545

IUPAC(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCOc1cc(C)nc(CSC[C@H](NC(C)=O)C(=O)O)c1
InChIInChI=1S/C13H18N2O4S/c1-8-4-11(19-3)5-10(14-8)6-20-7-12(13(17)18)15-9(2)16/h4-5,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyWYHSBLQMRMIKCK-LBPRGKRZSA-N
MW298.36 g/mol
LogP1.22
Rot. Bonds7

About (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid (PubChem CID 107774545) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
PubChem CID107774545
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCOc1cc(C)nc(CSC[C@H](NC(C)=O)C(=O)O)c1
InChIInChI=1S/C13H18N2O4S/c1-8-4-11(19-3)5-10(14-8)6-20-7-12(13(17)18)15-9(2)16/h4-5,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyWYHSBLQMRMIKCK-LBPRGKRZSA-N
XLogP1.22
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-acetamido-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
CID 107774464
2-formamido-3-(4-methoxy-6-methyl-2-pyridinyl)propanoic acid
CID 82893469
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096
2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-methylbutanoic acid
CID 82893724
3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid
CID 103973248
(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid
CID 107774544
2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
CID 23844023
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774788
(2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
CID 107774466
2-[2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 82892448

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid (CID 107774545) is (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid is COc1cc(C)nc(CSC[C@H](NC(C)=O)C(=O)O)c1.
What is the InChIKey of (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The InChIKey is WYHSBLQMRMIKCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-4-11(19-3)5-10(14-8)6-20-7-12(13(17)18)15-9(2)16/h4-5,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).