4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid

C11H20N2O5S — CID 81140712

IUPAC4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)[C@@H]1CCCNC1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-19(17,18)6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9?/m1/s1
InChIKeyBHCKRHURXSHXNE-VEDVMXKPSA-N
MW292.36 g/mol
LogP-1.01
Rot. Bonds6

About 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid

4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid (PubChem CID 81140712) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
PubChem CID81140712
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)[C@@H]1CCCNC1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-19(17,18)6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9?/m1/s1
InChIKeyBHCKRHURXSHXNE-VEDVMXKPSA-N
XLogP-1.01
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(3S)-piperidine-3-carbonyl]amino]pentanoic acid
CID 107565163
(2S)-4-hydroxy-2-[[(3S)-piperidine-3-carbonyl]amino]butanoic acid
CID 107824929
2-(piperidine-3-carbonylamino)butanoic acid
CID 61159662
4-methoxy-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81139656
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625
5-amino-5-oxo-2-(piperidine-3-carbonylamino)pentanoic acid
CID 61157039
4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
CID 83193550
(2S)-2-(pyrrolidine-3-carbonylamino)hexanoic acid
CID 107146972
4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
CID 61272830
(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
CID 114005134
N-pentan-2-ylpiperidine-3-carboxamide
CID 18072818
(2R)-4-hydroxy-2-(pyrrolidine-3-carbonylamino)butanoic acid
CID 107825270

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid (CID 81140712) is 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)[C@@H]1CCCNC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid?
The InChIKey is BHCKRHURXSHXNE-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-19(17,18)6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9?/m1/s1.
What are the key properties of 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid?
4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of -1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 81140712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).