2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid

C15H29N3O2 — CID 63635258

IUPAC2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid
SMILESCCC1CN(CCC(C)(NC2CC2)C(=O)O)CCN1C
InChIInChI=1S/C15H29N3O2/c1-4-13-11-18(10-9-17(13)3)8-7-15(2,14(19)20)16-12-5-6-12/h12-13,16H,4-11H2,1-3H3,(H,19,20)
InChIKeyJFKYECKTFRPFPS-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.00
Rot. Bonds7

About 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid

2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid (PubChem CID 63635258) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid
PubChem CID63635258
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid
SMILESCCC1CN(CCC(C)(NC2CC2)C(=O)O)CCN1C
InChIInChI=1S/C15H29N3O2/c1-4-13-11-18(10-9-17(13)3)8-7-15(2,14(19)20)16-12-5-6-12/h12-13,16H,4-11H2,1-3H3,(H,19,20)
InChIKeyJFKYECKTFRPFPS-UHFFFAOYSA-N
XLogP1.00
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Piperazin-1-yl)cyclopropane-1-carboxylic acid dihydrochloride
CID 86692749
4-(Piperazin-1-yl)piperidine-4-carboxylic acid
CID 61242816
1-(Piperazin-1-yl)cyclopropane-1-carboxylic acid
CID 67204833
(2S)-4-(3-fluoro-3-methylpiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146517505
(2S)-2-amino-4-[(5S)-3-(difluoromethyl)-5-methylpiperazin-1-yl]-2-methylbutanoic acid
CID 153322732
(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
CID 137348121
4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 61902953
2-(Cyclopropylamino)-2-methyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 61902956
2-(Cyclopropylamino)-2-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 61905930
2-(Cyclopropylamino)-4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methylbutanoic acid
CID 61905934
4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methyl-2-(methylamino)butanoic acid
CID 61905935
4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)-2-methylbutanoic acid
CID 61905936

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid (CID 63635258) is 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid is CCC1CN(CCC(C)(NC2CC2)C(=O)O)CCN1C.
What is the InChIKey of 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid?
The InChIKey is JFKYECKTFRPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-4-13-11-18(10-9-17(13)3)8-7-15(2,14(19)20)16-12-5-6-12/h12-13,16H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid?
2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid has a molecular weight of 283.42 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 63635258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).