3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid

C15H21N3O2S — CID 43787534

IUPAC3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)n1cc(CNC(CC(=O)O)c2cccs2)cn1
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)18-10-11(9-17-18)8-16-12(7-14(19)20)13-5-4-6-21-13/h4-6,9-10,12,16H,7-8H2,1-3H3,(H,19,20)
InChIKeyDEEYVGPPGWFZOI-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.01
Rot. Bonds6

About 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43787534) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43787534
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)n1cc(CNC(CC(=O)O)c2cccs2)cn1
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)18-10-11(9-17-18)8-16-12(7-14(19)20)13-5-4-6-21-13/h4-6,9-10,12,16H,7-8H2,1-3H3,(H,19,20)
InChIKeyDEEYVGPPGWFZOI-UHFFFAOYSA-N
XLogP3.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 106936202
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 79150716
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid
CID 43774375
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 43787534) is 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid is CC(C)(C)n1cc(CNC(CC(=O)O)c2cccs2)cn1.
What is the InChIKey of 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is DEEYVGPPGWFZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-15(2,3)18-10-11(9-17-18)8-16-12(7-14(19)20)13-5-4-6-21-13/h4-6,9-10,12,16H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 307.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43787534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).