1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid

C14H24N2O4S — CID 119349803

IUPAC1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid
SMILESCCC(=O)NC(CCSC)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H24N2O4S/c1-3-12(17)15-11(6-9-21-2)13(18)16-7-4-10(5-8-16)14(19)20/h10-11H,3-9H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyBTURZDFVOGRKDE-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.96
Rot. Bonds7

About 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid

1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid (PubChem CID 119349803) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid
PubChem CID119349803
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid
SMILESCCC(=O)NC(CCSC)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H24N2O4S/c1-3-12(17)15-11(6-9-21-2)13(18)16-7-4-10(5-8-16)14(19)20/h10-11H,3-9H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyBTURZDFVOGRKDE-UHFFFAOYSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide
CID 95300013
1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355151
1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 4871395
1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 4905657
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
1-(2-methylpentanoyl)piperidine-4-carboxylic acid
CID 43209769
[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112627501
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 121496675
(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910015
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 3772662
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283

Frequently Asked Questions

What is the IUPAC name of 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid (CID 119349803) is 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid is CCC(=O)NC(CCSC)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid?
The InChIKey is BTURZDFVOGRKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-3-12(17)15-11(6-9-21-2)13(18)16-7-4-10(5-8-16)14(19)20/h10-11H,3-9H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid?
1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid has a molecular weight of 316.42 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).