4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid

C14H26N2O4S — CID 114430547

IUPAC4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)NC(C)CCS(C)=O)C(C(=O)O)C1
InChIInChI=1S/C14H26N2O4S/c1-4-11-5-7-16(12(9-11)13(17)18)14(19)15-10(2)6-8-21(3)20/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyHWKXGSBBMMBQSI-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.43
Rot. Bonds6

About 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid

4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid (PubChem CID 114430547) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid
PubChem CID114430547
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)NC(C)CCS(C)=O)C(C(=O)O)C1
InChIInChI=1S/C14H26N2O4S/c1-4-11-5-7-16(12(9-11)13(17)18)14(19)15-10(2)6-8-21(3)20/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyHWKXGSBBMMBQSI-UHFFFAOYSA-N
XLogP1.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-amino-4-oxobutan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430556
(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113493669
1-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid
CID 106346727
4-ethyl-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-2-carboxylic acid
CID 114430208
1-(cyclopropylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427375
1-(2-ethoxypropylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114430528
4-ethyl-1-[(3-methylcyclobutyl)carbamoyl]piperidine-2-carboxylic acid
CID 114430520
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid
CID 114430229
1-(5-amino-2-methylpentanoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429643
4-ethyl-1-[(3-methyloxolan-3-yl)carbamoyl]piperidine-2-carboxylic acid
CID 114430536
1-butanoyl-4-ethylpiperidine-2-carboxylic acid
CID 114426953

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid (CID 114430547) is 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid is CCC1CCN(C(=O)NC(C)CCS(C)=O)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The InChIKey is HWKXGSBBMMBQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-4-11-5-7-16(12(9-11)13(17)18)14(19)15-10(2)6-8-21(3)20/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-methylsulfinylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114430547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).