2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid

C16H24N2O5S2 — CID 119250310

IUPAC2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC(C)(C)C(=O)O)C2)s1
InChIInChI=1S/C16H24N2O5S2/c1-11-6-7-13(24-11)25(22,23)18-8-4-5-12(9-18)14(19)17-10-16(2,3)15(20)21/h6-7,12H,4-5,8-10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyGTSDQTIUSXLWJL-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.68
Rot. Bonds6

About 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid

2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid (PubChem CID 119250310) has the molecular formula C16H24N2O5S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
PubChem CID119250310
Molecular FormulaC16H24N2O5S2
Molecular Weight388.51 g/mol
Exact Mass388.11
IUPAC Name2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC(C)(C)C(=O)O)C2)s1
InChIInChI=1S/C16H24N2O5S2/c1-11-6-7-13(24-11)25(22,23)18-8-4-5-12(9-18)14(19)17-10-16(2,3)15(20)21/h6-7,12H,4-5,8-10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyGTSDQTIUSXLWJL-UHFFFAOYSA-N
XLogP1.68
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
N-(3-amino-2-methylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119996944
ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558739
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 120946839
1-(5-methylthiophen-2-yl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 46521915
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55656566
N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119571833
1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-3-carboxamide
CID 55794397
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55717146

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid (CID 119250310) is 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC(C)(C)C(=O)O)C2)s1.
What is the InChIKey of 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is GTSDQTIUSXLWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S2/c1-11-6-7-13(24-11)25(22,23)18-8-4-5-12(9-18)14(19)17-10-16(2,3)15(20)21/h6-7,12H,4-5,8-10H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 388.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119250310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).