3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H29N3O4 — CID 170880391

IUPAC3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1nn(C(C)(C)C)c(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H29N3O4/c1-10-12(11(2)20(19-10)16(3,4)5)9-13(14(21)22)18-15(23)24-17(6,7)8/h13H,9H2,1-8H3,(H,18,23)(H,21,22)
InChIKeyNSDHZQHFEYEFHN-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.78
Rot. Bonds4

About 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880391) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880391
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1nn(C(C)(C)C)c(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H29N3O4/c1-10-12(11(2)20(19-10)16(3,4)5)9-13(14(21)22)18-15(23)24-17(6,7)8/h13H,9H2,1-8H3,(H,18,23)(H,21,22)
InChIKeyNSDHZQHFEYEFHN-UHFFFAOYSA-N
XLogP2.78
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880723
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495504
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495511
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881614
3-(2-methyl-4-phenylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58589599
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16737554
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880391) is 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1nn(C(C)(C)C)c(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NSDHZQHFEYEFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-10-12(11(2)20(19-10)16(3,4)5)9-13(14(21)22)18-15(23)24-17(6,7)8/h13H,9H2,1-8H3,(H,18,23)(H,21,22).
What are the key properties of 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 339.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).