2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid

C16H31N3O2 — CID 63926841

IUPAC2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid
SMILESCCCNC(CN1CCN(C)C(C)(C)C1)(C(=O)O)C1CC1
InChIInChI=1S/C16H31N3O2/c1-5-8-17-16(14(20)21,13-6-7-13)12-19-10-9-18(4)15(2,3)11-19/h13,17H,5-12H2,1-4H3,(H,20,21)
InChIKeyCTSDUZJMMUTFLD-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.25
Rot. Bonds7

About 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid

2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid (PubChem CID 63926841) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid
PubChem CID63926841
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid
SMILESCCCNC(CN1CCN(C)C(C)(C)C1)(C(=O)O)C1CC1
InChIInChI=1S/C16H31N3O2/c1-5-8-17-16(14(20)21,13-6-7-13)12-19-10-9-18(4)15(2,3)11-19/h13,17H,5-12H2,1-4H3,(H,20,21)
InChIKeyCTSDUZJMMUTFLD-UHFFFAOYSA-N
XLogP1.25
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-(propylamino)-3-pyrrolidin-1-ylpropanoic acid
CID 63907207
2-amino-2-cyclopropyl-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid
CID 63926025
2-cyclopropyl-3-(4-ethyl-3-methylpiperazin-1-yl)-2-(propylamino)propanoic acid
CID 63927663
2-cyclopropyl-2-(propan-2-ylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanamide
CID 63927047
2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
CID 63928067
2-cyclopropyl-2-(ethylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propan-1-ol
CID 64790209
2-cyclopropyl-2-(ethylamino)-3-(4-ethylpiperazin-1-yl)propanoic acid
CID 63905754
2-cyclopropyl-3-(3-methoxy-3-methylpiperidin-1-yl)-2-(propylamino)propanamide
CID 107394710
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-cyclopropyl-2-(propylamino)propanoic acid
CID 63910372
methyl 2-cyclopropyl-3-(4-methoxypiperidin-1-yl)-2-(propylamino)propanoate
CID 63909725
2-cyclopropyl-3-[4-(dimethylamino)piperidin-1-yl]-2-(ethylamino)propanoic acid
CID 63910516
2-cyclopropyl-2-(ethylamino)-3-(4-ethyl-3-methylpiperazin-1-yl)propanoic acid
CID 63927044

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid (CID 63926841) is 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid is CCCNC(CN1CCN(C)C(C)(C)C1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid?
The InChIKey is CTSDUZJMMUTFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-5-8-17-16(14(20)21,13-6-7-13)12-19-10-9-18(4)15(2,3)11-19/h13,17H,5-12H2,1-4H3,(H,20,21).
What are the key properties of 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid?
2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid has a molecular weight of 297.44 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 63926841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).