4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid

C13H25N3O3S — CID 114538840

IUPAC4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)N1CC(C)N(C)C(C)C1)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-9-7-16(8-10(2)15(9)3)13(19)14-11(12(17)18)5-6-20-4/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyWKZKYSXWQXDOSM-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.93
Rot. Bonds5

About 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid

4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 114538840) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
PubChem CID114538840
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)N1CC(C)N(C)C(C)C1)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-9-7-16(8-10(2)15(9)3)13(19)14-11(12(17)18)5-6-20-4/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyWKZKYSXWQXDOSM-UHFFFAOYSA-N
XLogP0.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 114538855
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 81474516
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560
2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114086047
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63615372
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909758

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid (CID 114538840) is 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid is CSCCC(NC(=O)N1CC(C)N(C)C(C)C1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is WKZKYSXWQXDOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-9-7-16(8-10(2)15(9)3)13(19)14-11(12(17)18)5-6-20-4/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid?
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 303.43 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114538840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).