2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid

C15H29N3O3 — CID 174450175

IUPAC2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid
SMILESCCC(NC(CC(C)C)C(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-5-12(15(20)21)16-13(10-11(2)3)14(19)18-8-6-17(4)7-9-18/h11-13,16H,5-10H2,1-4H3,(H,20,21)
InChIKeyMEENTXXQEPGZFE-UHFFFAOYSA-N
MW299.42 g/mol
LogP0.63
Rot. Bonds7

About 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid

2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 174450175) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID174450175
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid
SMILESCCC(NC(CC(C)C)C(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-5-12(15(20)21)16-13(10-11(2)3)14(19)18-8-6-17(4)7-9-18/h11-13,16H,5-10H2,1-4H3,(H,20,21)
InChIKeyMEENTXXQEPGZFE-UHFFFAOYSA-N
XLogP0.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid (CID 174450175) is 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid is CCC(NC(CC(C)C)C(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is MEENTXXQEPGZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-5-12(15(20)21)16-13(10-11(2)3)14(19)18-8-6-17(4)7-9-18/h11-13,16H,5-10H2,1-4H3,(H,20,21).
What are the key properties of 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid?
2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 299.42 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 174450175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).