3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid

C16H29N3O2 — CID 64784799

IUPAC3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid
SMILESCCC(CC)n1ccc(CN(CCC(=O)O)C(C)(C)C)n1
InChIInChI=1S/C16H29N3O2/c1-6-14(7-2)19-11-8-13(17-19)12-18(16(3,4)5)10-9-15(20)21/h8,11,14H,6-7,9-10,12H2,1-5H3,(H,20,21)
InChIKeyGORBFUDIQXTQLO-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.32
Rot. Bonds8

About 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid

3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid (PubChem CID 64784799) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid
PubChem CID64784799
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid
SMILESCCC(CC)n1ccc(CN(CCC(=O)O)C(C)(C)C)n1
InChIInChI=1S/C16H29N3O2/c1-6-14(7-2)19-11-8-13(17-19)12-18(16(3,4)5)10-9-15(20)21/h8,11,14H,6-7,9-10,12H2,1-5H3,(H,20,21)
InChIKeyGORBFUDIQXTQLO-UHFFFAOYSA-N
XLogP3.32
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid
CID 64783639
2-N-ethyl-2-methyl-2-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butane-1,2-diamine
CID 64800801
1-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 79389937
2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid
CID 65265758
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 64784229
3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid
CID 65058475
3-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116590478
3-amino-3-ethyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116592810
ethyl 2-[(1-pentan-3-ylpyrazol-3-yl)methyl-propylamino]acetate
CID 64780042
7-amino-5,5-dimethyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-one
CID 116574945
(2S)-2-amino-3-(1-pentan-3-ylpyrazol-3-yl)propanoic acid
CID 106702706
N'-ethyl-N'-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 64799832

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid (CID 64784799) is 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid is CCC(CC)n1ccc(CN(CCC(=O)O)C(C)(C)C)n1.
What is the InChIKey of 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid?
The InChIKey is GORBFUDIQXTQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-6-14(7-2)19-11-8-13(17-19)12-18(16(3,4)5)10-9-15(20)21/h8,11,14H,6-7,9-10,12H2,1-5H3,(H,20,21).
What are the key properties of 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid?
3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid has a molecular weight of 295.43 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 64784799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).