3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C13H22N2O5S — CID 22467082

IUPAC3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCC(SCC(CC(=O)O)C(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-9(13(19)20)21-8-10(7-11(16)17)12(18)15-5-3-14(2)4-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyRWVQRAMCUUOQKP-UHFFFAOYSA-N
MW318.39 g/mol
LogP0.06
Rot. Bonds7

About 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 22467082) has the molecular formula C13H22N2O5S and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID22467082
Molecular FormulaC13H22N2O5S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCC(SCC(CC(=O)O)C(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-9(13(19)20)21-8-10(7-11(16)17)12(18)15-5-3-14(2)4-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyRWVQRAMCUUOQKP-UHFFFAOYSA-N
XLogP0.06
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylpiperazin-1-yl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 22467106
(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
CID 7333621
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
CID 161199822
CID 161199822
3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid
CID 22466929
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 156637210
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 122361126
4-methyl-3-(4-methylpiperazin-1-yl)pentanoic acid
CID 65422292
2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid
CID 146905742
S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
CID 24952890
benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 174443461

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 22467082) is 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is CC(SCC(CC(=O)O)C(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is RWVQRAMCUUOQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-9(13(19)20)21-8-10(7-11(16)17)12(18)15-5-3-14(2)4-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 318.39 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethylsulfanylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 22467082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).