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

C15H25N3O4 — CID 170881636

IUPAC3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cn[nH]c1C(C)(C)C)C(=O)O
InChIInChI=1S/C15H25N3O4/c1-14(2,3)11-9(8-16-18-11)7-10(12(19)20)17-13(21)22-15(4,5)6/h8,10H,7H2,1-6H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyZKQSTSKTUTVJJU-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.23
Rot. Bonds4

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

3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881636) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881636
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cn[nH]c1C(C)(C)C)C(=O)O
InChIInChI=1S/C15H25N3O4/c1-14(2,3)11-9(8-16-18-11)7-10(12(19)20)17-13(21)22-15(4,5)6/h8,10H,7H2,1-6H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyZKQSTSKTUTVJJU-UHFFFAOYSA-N
XLogP2.23
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880553
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
3-(2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79019960
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881636) is 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cn[nH]c1C(C)(C)C)C(=O)O.
What is the InChIKey of 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ZKQSTSKTUTVJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-14(2,3)11-9(8-16-18-11)7-10(12(19)20)17-13(21)22-15(4,5)6/h8,10H,7H2,1-6H3,(H,16,18)(H,17,21)(H,19,20).
What are the key properties of 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).