1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid

C12H22N2O3S — CID 66228970

IUPAC1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCC(C)(N)CSCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O3S/c1-12(2,13)8-18-7-10(15)14-5-3-9(4-6-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyRPXKVVOPVCBWLL-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.78
Rot. Bonds5

About 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 66228970) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID66228970
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCC(C)(N)CSCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O3S/c1-12(2,13)8-18-7-10(15)14-5-3-9(4-6-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyRPXKVVOPVCBWLL-UHFFFAOYSA-N
XLogP0.78
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66221215
2-(2-amino-2-methylpropyl)sulfanyl-1-morpholin-4-ylethanone
CID 66231125
1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid
CID 103252086
1-(3-amino-3-methylbutanoyl)piperidine-4-carboxamide
CID 64683539
1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 103261509
3-amino-1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 64678846
1-[3-(2,2-dimethylpropanoylamino)propanoyl]piperidine-4-carboxylic acid
CID 43170437
1-[2-[(2-amino-2-oxoethyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 62658956
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 43091410
2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 112684021
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 66228970) is 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid is CC(C)(N)CSCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is RPXKVVOPVCBWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,13)8-18-7-10(15)14-5-3-9(4-6-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66228970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).