4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid

C17H25N3O3 — CID 66920440

IUPAC4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
SMILESCc1cc(C)cc(N2CCN(C(=O)C(N)CCC(=O)O)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-12-9-13(2)11-14(10-12)19-5-7-20(8-6-19)17(23)15(18)3-4-16(21)22/h9-11,15H,3-8,18H2,1-2H3,(H,21,22)
InChIKeyVFTCJKIBGRXIDY-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.14
Rot. Bonds5

About 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid

4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 66920440) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
PubChem CID66920440
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
SMILESCc1cc(C)cc(N2CCN(C(=O)C(N)CCC(=O)O)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-12-9-13(2)11-14(10-12)19-5-7-20(8-6-19)17(23)15(18)3-4-16(21)22/h9-11,15H,3-8,18H2,1-2H3,(H,21,22)
InChIKeyVFTCJKIBGRXIDY-UHFFFAOYSA-N
XLogP1.14
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
4-amino-5-oxo-5-(4-pyrazin-2-ylpiperazin-1-yl)pentanoic acid
CID 64890679
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 23007958
2-[4-(3,5-dimethylphenyl)piperazin-1-yl]acetic acid
CID 82118959
4-amino-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 64895022
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 113075585
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113075589
4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid
CID 64889510
4-amino-5-(4-ethylazepan-1-yl)-5-oxopentanoic acid
CID 64890724
1-(2-amino-4-carboxybutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 64889550

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid (CID 66920440) is 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid is Cc1cc(C)cc(N2CCN(C(=O)C(N)CCC(=O)O)CC2)c1.
What is the InChIKey of 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is VFTCJKIBGRXIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12-9-13(2)11-14(10-12)19-5-7-20(8-6-19)17(23)15(18)3-4-16(21)22/h9-11,15H,3-8,18H2,1-2H3,(H,21,22).
What are the key properties of 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 319.41 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 66920440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).