3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H27N3O4 — CID 170881614

IUPAC3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)n1
InChIInChI=1S/C16H27N3O4/c1-6-7-8-19-10-12(11(2)18-19)9-13(14(20)21)17-15(22)23-16(3,4)5/h10,13H,6-9H2,1-5H3,(H,17,22)(H,20,21)
InChIKeyUWKRWZOKOGZDDP-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.51
Rot. Bonds7

About 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881614) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881614
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)n1
InChIInChI=1S/C16H27N3O4/c1-6-7-8-19-10-12(11(2)18-19)9-13(14(20)21)17-15(22)23-16(3,4)5/h10,13H,6-9H2,1-5H3,(H,17,22)(H,20,21)
InChIKeyUWKRWZOKOGZDDP-UHFFFAOYSA-N
XLogP2.51
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881395
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66132929
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495504
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880391
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(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-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881614) is 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCCCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)n1.
What is the InChIKey of 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is UWKRWZOKOGZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-6-7-8-19-10-12(11(2)18-19)9-13(14(20)21)17-15(22)23-16(3,4)5/h10,13H,6-9H2,1-5H3,(H,17,22)(H,20,21).
What are the key properties of 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-3-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).