2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid

C12H22N2O5S — CID 61186527

IUPAC2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1CCCN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-9-4-3-6-14(8-9)12(17)13-10(11(15)16)5-7-20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyWMZNNIROGQULQD-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.32
Rot. Bonds5

About 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 61186527) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID61186527
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1CCCN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-9-4-3-6-14(8-9)12(17)13-10(11(15)16)5-7-20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyWMZNNIROGQULQD-UHFFFAOYSA-N
XLogP0.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-N-[(2S)-4-methylsulfonylbutan-2-yl]piperidine-1-carboxamide
CID 97108959
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61193295
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 61196473
(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107566997
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61196765
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107826487
(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 114005640
3-methyl-N-(3-methylsulfonylpropyl)piperidine-1-carboxamide
CID 113234945
2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61202204
(2R)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107566036
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 61186527) is 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid is CC1CCCN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1.
What is the InChIKey of 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is WMZNNIROGQULQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-9-4-3-6-14(8-9)12(17)13-10(11(15)16)5-7-20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61186527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).