4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid

C12H23N5O4 — CID 63896582

IUPAC4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCN1CCN(C)C(CNC(=O)NC(CC(N)=O)C(=O)O)C1
InChIInChI=1S/C12H23N5O4/c1-16-3-4-17(2)8(7-16)6-14-12(21)15-9(11(19)20)5-10(13)18/h8-9H,3-7H2,1-2H3,(H2,13,18)(H,19,20)(H2,14,15,21)
InChIKeyJCEMVOVOAFOYSG-UHFFFAOYSA-N
MW301.35 g/mol
LogP-2.14
Rot. Bonds6

About 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid

4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63896582) has the molecular formula C12H23N5O4 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63896582
Molecular FormulaC12H23N5O4
Molecular Weight301.35 g/mol
Exact Mass301.18
IUPAC Name4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCN1CCN(C)C(CNC(=O)NC(CC(N)=O)C(=O)O)C1
InChIInChI=1S/C12H23N5O4/c1-16-3-4-17(2)8(7-16)6-14-12(21)15-9(11(19)20)5-10(13)18/h8-9H,3-7H2,1-2H3,(H2,13,18)(H,19,20)(H2,14,15,21)
InChIKeyJCEMVOVOAFOYSG-UHFFFAOYSA-N
XLogP-2.14
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
CID 63896583
(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717924
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213
4-amino-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 79071157
(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251
(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106021134
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
(2R)-5-amino-2-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830775
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 63896582) is 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid is CN1CCN(C)C(CNC(=O)NC(CC(N)=O)C(=O)O)C1.
What is the InChIKey of 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is JCEMVOVOAFOYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O4/c1-16-3-4-17(2)8(7-16)6-14-12(21)15-9(11(19)20)5-10(13)18/h8-9H,3-7H2,1-2H3,(H2,13,18)(H,19,20)(H2,14,15,21).
What are the key properties of 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 301.35 g/mol, XLogP of -2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63896582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).