4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid

C11H18N2O6S — CID 83193550

IUPAC4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCC(=O)NC1)C(=O)O
InChIInChI=1S/C11H18N2O6S/c1-20(18,19)5-4-8(11(16)17)13-10(15)7-2-3-9(14)12-6-7/h7-8H,2-6H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyCGWCNFQBCYVLHS-UHFFFAOYSA-N
MW306.34 g/mol
LogP-1.48
Rot. Bonds6

About 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid

4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid (PubChem CID 83193550) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
PubChem CID83193550
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCC(=O)NC1)C(=O)O
InChIInChI=1S/C11H18N2O6S/c1-20(18,19)5-4-8(11(16)17)13-10(15)7-2-3-9(14)12-6-7/h7-8H,2-6H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyCGWCNFQBCYVLHS-UHFFFAOYSA-N
XLogP-1.48
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-hydroxy-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
CID 107822931
(2S)-2-[(6-oxopiperidine-3-carbonyl)amino]pentanedioic acid
CID 83193700
(2S)-5-amino-5-oxo-2-[(6-oxopiperidine-3-carbonyl)amino]pentanoic acid
CID 83191997
(2R)-2-[(6-oxopiperidine-3-carbonyl)amino]hexanedioic acid
CID 107831330
(2S)-5-ethoxy-5-oxo-2-[(6-oxopiperidine-3-carbonyl)amino]pentanoic acid
CID 107039270
4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81140712
(2S)-5-methoxy-5-oxo-2-[(5-oxopyrrolidine-3-carbonyl)amino]pentanoic acid
CID 107820415
4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
CID 61272830
2-methyl-3-[(6-oxopiperidine-3-carbonyl)amino]propanoic acid
CID 83192791
(2S,3S)-3-methyl-2-[[(3R)-6-oxopiperidine-3-carbonyl]amino]pentanoic acid
CID 129380712
2-[[(6-oxopiperidine-3-carbonyl)amino]methyl]pentanoic acid
CID 83193569
N-(3-ethylpentan-2-yl)-6-oxopiperidine-3-carboxamide
CID 78952778

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid (CID 83193550) is 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)C1CCC(=O)NC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid?
The InChIKey is CGWCNFQBCYVLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-20(18,19)5-4-8(11(16)17)13-10(15)7-2-3-9(14)12-6-7/h7-8H,2-6H2,1H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid?
4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid has a molecular weight of 306.34 g/mol, XLogP of -1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 83193550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).