2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid

C12H22N2O3S — CID 60929526

IUPAC2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC1CCCN(C(=O)CSCCC(N)C(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-9-3-2-5-14(7-9)11(15)8-18-6-4-10(13)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17)
InChIKeyJEDALGJLBNLJEA-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.78
Rot. Bonds6

About 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60929526) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60929526
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC1CCCN(C(=O)CSCCC(N)C(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-9-3-2-5-14(7-9)11(15)8-18-6-4-10(13)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17)
InChIKeyJEDALGJLBNLJEA-UHFFFAOYSA-N
XLogP0.78
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 87011135
2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 134066589
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 93031221
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
CID 66234627
(2S)-2-amino-1-(3-methylpiperidin-1-yl)butan-1-one
CID 79025192
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43176433
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid (CID 60929526) is 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid is CC1CCCN(C(=O)CSCCC(N)C(=O)O)C1.
What is the InChIKey of 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is JEDALGJLBNLJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-3-2-5-14(7-9)11(15)8-18-6-4-10(13)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 274.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60929526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).