4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid

C13H23N3O4S — CID 45253519

IUPAC4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)NCC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-21-8-5-10(12(18)19)15-13(20)14-9-11(17)16-6-3-2-4-7-16/h10H,2-9H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyVGIGJFGBUDYRJD-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.50
Rot. Bonds7

About 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid

4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid (PubChem CID 45253519) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
PubChem CID45253519
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)NCC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-21-8-5-10(12(18)19)15-13(20)14-9-11(17)16-6-3-2-4-7-16/h10H,2-9H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyVGIGJFGBUDYRJD-UHFFFAOYSA-N
XLogP0.50
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]propanoic acid
CID 113406386
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62992815
2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid
CID 43823825
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 16792440
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138
(2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid
CID 107566361
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
4-hydroxy-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 61408281
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
CID 2017769

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid (CID 45253519) is 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid is CSCCC(NC(=O)NCC(=O)N1CCCCC1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid?
The InChIKey is VGIGJFGBUDYRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-21-8-5-10(12(18)19)15-13(20)14-9-11(17)16-6-3-2-4-7-16/h10H,2-9H2,1H3,(H,18,19)(H2,14,15,20).
What are the key properties of 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid?
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid has a molecular weight of 317.41 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 45253519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).