2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid

C11H13NO4S — CID 81230057

IUPAC2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
SMILESCOC(=O)c1cccnc1SC(C)(C)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-11(2,10(14)15)17-8-7(9(13)16-3)5-4-6-12-8/h4-6H,1-3H3,(H,14,15)
InChIKeyBASRHNYLYFFHPG-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.82
Rot. Bonds4

About 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid

2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid (PubChem CID 81230057) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
PubChem CID81230057
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
SMILESCOC(=O)c1cccnc1SC(C)(C)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-11(2,10(14)15)17-8-7(9(13)16-3)5-4-6-12-8/h4-6H,1-3H3,(H,14,15)
InChIKeyBASRHNYLYFFHPG-UHFFFAOYSA-N
XLogP1.82
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-hydroxyethylsulfanyl)pyridine-3-carboxylate
CID 60722786
CID 87392386
CID 87392386
2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 70650887
methyl 2-methylpyridine-3-carboxylate
CID 7015327
2-tert-butylsulfanyl-N-propan-2-ylpyridine-3-carboxamide
CID 171108763
methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
CID 66105968
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate
CID 62111629
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
2-[tert-butyl-(3-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 79269179
2-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 106875336
methyl 2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 104695550

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid (CID 81230057) is 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid is COC(=O)c1cccnc1SC(C)(C)C(=O)O.
What is the InChIKey of 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is BASRHNYLYFFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-11(2,10(14)15)17-8-7(9(13)16-3)5-4-6-12-8/h4-6H,1-3H3,(H,14,15).
What are the key properties of 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81230057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).