2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H23N3O3S — CID 114086047

IUPAC2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCN(C)CC1C)C(=O)O
InChIInChI=1S/C12H23N3O3S/c1-9-8-14(2)5-6-15(9)12(18)13-10(11(16)17)4-7-19-3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyREUQLUAYSHBWHP-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.54
Rot. Bonds5

About 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 114086047) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID114086047
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCN(C)CC1C)C(=O)O
InChIInChI=1S/C12H23N3O3S/c1-9-8-14(2)5-6-15(9)12(18)13-10(11(16)17)4-7-19-3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyREUQLUAYSHBWHP-UHFFFAOYSA-N
XLogP0.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909758
3-cyclopropyl-2-[(2,4-dimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 112735135
(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102885194
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2S)-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 79931671
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 65320045
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910645
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 114086047) is 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CCN(C)CC1C)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is REUQLUAYSHBWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-9-8-14(2)5-6-15(9)12(18)13-10(11(16)17)4-7-19-3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 289.40 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114086047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).