2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid

C12H22N2O3S — CID 65226631

IUPAC2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CC(C)SC(C)C1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-4-10(11(15)16)5-13-12(17)14-6-8(2)18-9(3)7-14/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyGQLSQIZCIPABIJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds4

About 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid

2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid (PubChem CID 65226631) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
PubChem CID65226631
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CC(C)SC(C)C1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-4-10(11(15)16)5-13-12(17)14-6-8(2)18-9(3)7-14/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyGQLSQIZCIPABIJ-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]amino]methyl]butanoic acid
CID 102933894
2-[[(4-cyclopentylpiperazine-1-carbonyl)amino]methyl]butanoic acid
CID 65221564
2-[[(4-methoxycarbonylpiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65217912
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
CID 107457531
1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451682
2-[[(3-piperidin-1-ylpyrrolidine-1-carbonyl)amino]methyl]butanoic acid
CID 65226508
2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid
CID 166259191
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65221277
2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226928
2-[(azepane-1-carbonylamino)methyl]pentanoic acid
CID 65217882
2-[[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
CID 65226566

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid (CID 65226631) is 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)N1CC(C)SC(C)C1)C(=O)O.
What is the InChIKey of 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid?
The InChIKey is GQLSQIZCIPABIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-10(11(15)16)5-13-12(17)14-6-8(2)18-9(3)7-14/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid?
2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).