3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid

C12H25N3O2 — CID 55217366

IUPAC3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CN1CCN(C)C(C)C1)C(=O)O
InChIInChI=1S/C12H25N3O2/c1-9(2)13-11(12(16)17)8-15-6-5-14(4)10(3)7-15/h9-11,13H,5-8H2,1-4H3,(H,16,17)
InChIKeyGDNHZJGISWIXBV-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.07
Rot. Bonds5

About 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid

3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 55217366) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid
PubChem CID55217366
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CN1CCN(C)C(C)C1)C(=O)O
InChIInChI=1S/C12H25N3O2/c1-9(2)13-11(12(16)17)8-15-6-5-14(4)10(3)7-15/h9-11,13H,5-8H2,1-4H3,(H,16,17)
InChIKeyGDNHZJGISWIXBV-UHFFFAOYSA-N
XLogP0.07
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)propanoate
CID 63635767
(2S)-1-(3,4-dimethylpiperazin-1-yl)propan-2-amine
CID 103934656
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
CID 66370778
2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62967934
1-(3,4-dimethylpiperazin-1-yl)-3-methylbutan-2-amine
CID 63621228
ethyl 2-amino-3-(3,4-dimethylpiperazin-1-yl)propanoate
CID 63635584
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63030294
4-(2,6-dimethylmorpholin-4-yl)-2-(propan-2-ylamino)butanoic acid
CID 63028379
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
CID 81198905
1-(3,4-dimethylpiperazin-1-yl)butan-2-ol
CID 63633779
N-[2-(3,4-dimethylpiperazin-1-yl)ethyl]propan-2-amine
CID 63609661
1-cyclopentyl-2-(3,4-dimethylpiperazin-1-yl)-N-methylethanamine
CID 104746257

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid (CID 55217366) is 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid is CC(C)NC(CN1CCN(C)C(C)C1)C(=O)O.
What is the InChIKey of 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is GDNHZJGISWIXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-9(2)13-11(12(16)17)8-15-6-5-14(4)10(3)7-15/h9-11,13H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid?
3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 55217366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).