4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid

C12H22N2O6S — CID 80537972

IUPAC4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid
SMILESCOC(=O)C1CCN(S(=O)(=O)NCCC(C)C(=O)O)CC1
InChIInChI=1S/C12H22N2O6S/c1-9(11(15)16)3-6-13-21(18,19)14-7-4-10(5-8-14)12(17)20-2/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyTUWAXDXVJRRMRI-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.18
Rot. Bonds7

About 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid

4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80537972) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80537972
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid
SMILESCOC(=O)C1CCN(S(=O)(=O)NCCC(C)C(=O)O)CC1
InChIInChI=1S/C12H22N2O6S/c1-9(11(15)16)3-6-13-21(18,19)14-7-4-10(5-8-14)12(17)20-2/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyTUWAXDXVJRRMRI-UHFFFAOYSA-N
XLogP-0.18
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 80540441
4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
CID 80540504
2-methyl-5-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 104682900
methyl 1-[(2-amino-3-hydroxybutyl)sulfamoyl]piperidine-4-carboxylate
CID 64541717
(2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid
CID 61136238
methyl 1-(3-methylbutanoylsulfamoyl)piperidine-4-carboxylate
CID 47362555
methyl 1-(2-pyrrolidin-3-ylethylsulfamoyl)piperidine-4-carboxylate
CID 63623626
methyl 1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]piperidine-4-carboxylate
CID 79255174
methyl 1-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]piperidine-4-carboxylate
CID 79255503
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-4-carboxylate
CID 43502025
methyl 1-[(3-hydroxycyclopentyl)methylsulfamoyl]piperidine-4-carboxylate
CID 103270312
methyl 1-[(1-aminocyclobutyl)methylsulfamoyl]piperidine-4-carboxylate
CID 103352831

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid (CID 80537972) is 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid is COC(=O)C1CCN(S(=O)(=O)NCCC(C)C(=O)O)CC1.
What is the InChIKey of 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is TUWAXDXVJRRMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-9(11(15)16)3-6-13-21(18,19)14-7-4-10(5-8-14)12(17)20-2/h9-10,13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid?
4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80537972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).