2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid

C14H26N2O3S — CID 83198070

IUPAC2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESCSCCCNC(=O)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H26N2O3S/c1-14(2,12(17)18)11-6-4-8-16(10-11)13(19)15-7-5-9-20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNEOCVFLSNWHCKW-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.27
Rot. Bonds6

About 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid (PubChem CID 83198070) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid
PubChem CID83198070
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESCSCCCNC(=O)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H26N2O3S/c1-14(2,12(17)18)11-6-4-8-16(10-11)13(19)15-7-5-9-20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNEOCVFLSNWHCKW-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[1-[[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-3-yl]propanoic acid
CID 83199719
2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198220
2-[1-(2,2-difluoroethylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197298
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid
CID 103090497
methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate
CID 124595443
1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995
2-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199818
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
N-(4-amino-4-oxobutyl)-3-methylpiperidine-1-carboxamide
CID 115584144
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943
(3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 129488934

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid (CID 83198070) is 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid is CSCCCNC(=O)N1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid?
The InChIKey is NEOCVFLSNWHCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-14(2,12(17)18)11-6-4-8-16(10-11)13(19)15-7-5-9-20-3/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid has a molecular weight of 302.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83198070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).