2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid

C12H23N3O3S — CID 146905742

IUPAC2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid
SMILESCN1CCN(C(=O)C(N)C(C)(C)SCC(=O)O)CC1
InChIInChI=1S/C12H23N3O3S/c1-12(2,19-8-9(16)17)10(13)11(18)15-6-4-14(3)5-7-15/h10H,4-8,13H2,1-3H3,(H,16,17)
InChIKeyAAIKFVHJQZKZIW-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.32
Rot. Bonds5

About 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid

2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid (PubChem CID 146905742) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid
PubChem CID146905742
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid
SMILESCN1CCN(C(=O)C(N)C(C)(C)SCC(=O)O)CC1
InChIInChI=1S/C12H23N3O3S/c1-12(2,19-8-9(16)17)10(13)11(18)15-6-4-14(3)5-7-15/h10H,4-8,13H2,1-3H3,(H,16,17)
InChIKeyAAIKFVHJQZKZIW-UHFFFAOYSA-N
XLogP-0.32
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]acetic acid
CID 113353402
(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
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 171378155
2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid
CID 792683
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 28745499
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
CID 93315574
benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 174443461
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]butan-1-one
CID 61163008

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid (CID 146905742) is 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid is CN1CCN(C(=O)C(N)C(C)(C)SCC(=O)O)CC1.
What is the InChIKey of 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid?
The InChIKey is AAIKFVHJQZKZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-12(2,19-8-9(16)17)10(13)11(18)15-6-4-14(3)5-7-15/h10H,4-8,13H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid?
2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid has a molecular weight of 289.40 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid is sourced from PubChem (CID 146905742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).