2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid

C12H23N3O3 — CID 55007832

IUPAC2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid
SMILESCC(CN(C)CC(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-10(12(17)18)8-14(3)9-11(16)15-6-4-13(2)5-7-15/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyQUZTWKVSJYWOKD-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.59
Rot. Bonds5

About 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid (PubChem CID 55007832) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid
PubChem CID55007832
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid
SMILESCC(CN(C)CC(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-10(12(17)18)8-14(3)9-11(16)15-6-4-13(2)5-7-15/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyQUZTWKVSJYWOKD-UHFFFAOYSA-N
XLogP-0.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62332976
2-[methanidyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 123763074
2-methyl-3-[methyl-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid
CID 55007650
2-[2-aminoethyl(propan-2-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 61348571
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)methanesulfonamide
CID 113148449
3-[ethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
CID 62853878
3-[tert-butyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-methylpropanoic acid
CID 82326955
2-[2-hydroxypropyl(methyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 62332786
2-methyl-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]propanoic acid
CID 115219639
3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
CID 82327027
2-methyl-3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanenitrile
CID 60699941
(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 51704160

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid (CID 55007832) is 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid is CC(CN(C)CC(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is QUZTWKVSJYWOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-10(12(17)18)8-14(3)9-11(16)15-6-4-13(2)5-7-15/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 55007832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).