3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid

C12H20N6O3 — CID 83018028

IUPAC3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
SMILESCN1CCN(NC(=O)NC(Cc2cnc[nH]2)C(=O)O)CC1
InChIInChI=1S/C12H20N6O3/c1-17-2-4-18(5-3-17)16-12(21)15-10(11(19)20)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,19,20)(H2,15,16,21)
InChIKeyDJFLFKDABVUYMK-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.13
Rot. Bonds5

About 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid (PubChem CID 83018028) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
PubChem CID83018028
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
SMILESCN1CCN(NC(=O)NC(Cc2cnc[nH]2)C(=O)O)CC1
InChIInChI=1S/C12H20N6O3/c1-17-2-4-18(5-3-17)16-12(21)15-10(11(19)20)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,19,20)(H2,15,16,21)
InChIKeyDJFLFKDABVUYMK-UHFFFAOYSA-N
XLogP-1.13
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
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3-(1H-imidazol-5-yl)-2-[(4-methylcyclohexyl)carbamoylamino]propanoic acid
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(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid (CID 83018028) is 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid is CN1CCN(NC(=O)NC(Cc2cnc[nH]2)C(=O)O)CC1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The InChIKey is DJFLFKDABVUYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-17-2-4-18(5-3-17)16-12(21)15-10(11(19)20)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,19,20)(H2,15,16,21).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of -1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 83018028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).