2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid

C14H20N2O3S — CID 104968052

IUPAC2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H20N2O3S/c1-9-5-3-6-10(2)16(9)14(19)15-12(13(17)18)11-7-4-8-20-11/h4,7-10,12H,3,5-6H2,1-2H3,(H,15,19)(H,17,18)/t9-,10+,12?
InChIKeyXGNWJXMCKXZEGU-DHHPTOIESA-N
MW296.39 g/mol
LogP2.85
Rot. Bonds3

About 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid

2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 104968052) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID104968052
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H20N2O3S/c1-9-5-3-6-10(2)16(9)14(19)15-12(13(17)18)11-7-4-8-20-11/h4,7-10,12H,3,5-6H2,1-2H3,(H,15,19)(H,17,18)/t9-,10+,12?
InChIKeyXGNWJXMCKXZEGU-DHHPTOIESA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285633
2-[[cyclopentyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278881
2-[[cyclohexyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285149
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115285427
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285222
2-[(2-cyclobutylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 103162098
2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285319
2-[[2-(cyclopentylamino)acetyl]amino]-2-thiophen-2-ylacetic acid
CID 115284804
2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285515
2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285212
2-[(4-methylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 104963495
2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 115285671

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid (CID 104968052) is 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid is C[C@@H]1CCC[C@H](C)N1C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is XGNWJXMCKXZEGU-DHHPTOIESA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-5-3-6-10(2)16(9)14(19)15-12(13(17)18)11-7-4-8-20-11/h4,7-10,12H,3,5-6H2,1-2H3,(H,15,19)(H,17,18)/t9-,10+,12?.
What are the key properties of 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid?
2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 296.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 104968052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).