2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid

C16H29N3O2 — CID 65265758

IUPAC2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid
SMILESCCC(CC)n1ccc(CNC(C)(C)C(C)(C)C(=O)O)n1
InChIInChI=1S/C16H29N3O2/c1-7-13(8-2)19-10-9-12(18-19)11-17-16(5,6)15(3,4)14(20)21/h9-10,13,17H,7-8,11H2,1-6H3,(H,20,21)
InChIKeyUISDNHIJMNPBFN-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.22
Rot. Bonds8

About 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid

2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid (PubChem CID 65265758) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid
PubChem CID65265758
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid
SMILESCCC(CC)n1ccc(CNC(C)(C)C(C)(C)C(=O)O)n1
InChIInChI=1S/C16H29N3O2/c1-7-13(8-2)19-10-9-12(18-19)11-17-16(5,6)15(3,4)14(20)21/h9-10,13,17H,7-8,11H2,1-6H3,(H,20,21)
InChIKeyUISDNHIJMNPBFN-UHFFFAOYSA-N
XLogP3.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine
CID 65024614
methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate
CID 64801059
3,3-dimethyl-4-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butan-1-ol
CID 106146536
3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid
CID 64784799
1-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propan-2-ol
CID 64801613
5-[(1-pentan-3-ylpyrazol-3-yl)methylamino]pentanamide
CID 106236870
2-(aminomethyl)-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]butanoic acid
CID 106487387
(2S)-2-amino-3-(1-pentan-3-ylpyrazol-3-yl)propanoic acid
CID 106702706
4-(tert-butylamino)-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-ol
CID 66002071
N-[2-fluoro-3-(1-pentan-3-ylpyrazol-3-yl)propyl]-2-methylpropan-2-amine
CID 107446754
3-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116590478
2-methyl-4-(1-pentan-3-ylpyrazol-3-yl)butanoic acid
CID 81008710

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid (CID 65265758) is 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid is CCC(CC)n1ccc(CNC(C)(C)C(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid?
The InChIKey is UISDNHIJMNPBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-7-13(8-2)19-10-9-12(18-19)11-17-16(5,6)15(3,4)14(20)21/h9-10,13,17H,7-8,11H2,1-6H3,(H,20,21).
What are the key properties of 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid?
2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid has a molecular weight of 295.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 65265758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).