methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate

C13H20N2O5S — CID 60959587

IUPACmethyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H20N2O5S/c1-10(2)9-15(7-6-13(17)20-3)21(18,19)11-4-5-12(16)14-8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,16)
InChIKeyFVCGRNFCTYYVRS-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.58
Rot. Bonds7

About methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate

methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate (PubChem CID 60959587) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate
PubChem CID60959587
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H20N2O5S/c1-10(2)9-15(7-6-13(17)20-3)21(18,19)11-4-5-12(16)14-8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,16)
InChIKeyFVCGRNFCTYYVRS-UHFFFAOYSA-N
XLogP0.58
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61114911
methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61069083
methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate
CID 60959588
N-ethyl-N-(2-ethylbutyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629470
methyl 3-[methyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoate
CID 54980402
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate
CID 55819970
5-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64608264
N-(2-methylpropyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629041
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate (CID 60959587) is methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate?
The InChIKey is FVCGRNFCTYYVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-10(2)9-15(7-6-13(17)20-3)21(18,19)11-4-5-12(16)14-8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,16).
What are the key properties of methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate?
methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate has a molecular weight of 316.38 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate is sourced from PubChem (CID 60959587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).