methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate

C12H16N2O5S — CID 141299622

IUPACmethyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
SMILESCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1cccnc1
InChIInChI=1S/C12H16N2O5S/c1-19-12(16)10(5-7-20(2,17)18)14-11(15)9-4-3-6-13-8-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,14,15)
InChIKeyMNPJPMMHCHSWDS-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.21
Rot. Bonds6

About methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate

methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate (PubChem CID 141299622) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
PubChem CID141299622
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
SMILESCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1cccnc1
InChIInChI=1S/C12H16N2O5S/c1-19-12(16)10(5-7-20(2,17)18)14-11(15)9-4-3-6-13-8-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,14,15)
InChIKeyMNPJPMMHCHSWDS-UHFFFAOYSA-N
XLogP-0.21
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 54122544
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
CID 160752070
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate
CID 123721274
N-(4-amino-1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 106152616
methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate
CID 102573921
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
methyl 2-hydroxy-4-oxo-4-pyridin-3-ylbutanoate
CID 21058132

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate?
The IUPAC name of methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate (CID 141299622) is methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate.
What is the SMILES notation for methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate?
The canonical SMILES for methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate is COC(=O)C(CCS(C)(=O)=O)NC(=O)c1cccnc1.
What is the InChIKey of methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate?
The InChIKey is MNPJPMMHCHSWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-12(16)10(5-7-20(2,17)18)14-11(15)9-4-3-6-13-8-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate?
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate has a molecular weight of 300.34 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate is sourced from PubChem (CID 141299622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).