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

C13H21N3O4 — CID 79020025

IUPAC3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cnn1C
InChIInChI=1S/C13H21N3O4/c1-8-9(7-14-16(8)5)6-10(11(17)18)15-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyRVMAEAQJLVOSAQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.25
Rot. Bonds4

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

3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 79020025) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID79020025
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cnn1C
InChIInChI=1S/C13H21N3O4/c1-8-9(7-14-16(8)5)6-10(11(17)18)15-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyRVMAEAQJLVOSAQ-UHFFFAOYSA-N
XLogP1.25
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 79020025) is 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cnn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RVMAEAQJLVOSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8-9(7-14-16(8)5)6-10(11(17)18)15-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18).
What are the key properties of 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 79020025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).