[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate

C22H31N3O4 — CID 8744157

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H31N3O4/c1-14-20(15(2)25(7)24-14)23-21(27)16(3)29-19(26)12-13-28-18-10-8-17(9-11-18)22(4,5)6/h8-11,16H,12-13H2,1-7H3,(H,23,27)/t16-/m0/s1
InChIKeyVEOIWILEZUDCPS-INIZCTEOSA-N
MW401.51 g/mol
LogP3.67
Rot. Bonds7

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 8744157) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID8744157
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H31N3O4/c1-14-20(15(2)25(7)24-14)23-21(27)16(3)29-19(26)12-13-28-18-10-8-17(9-11-18)22(4,5)6/h8-11,16H,12-13H2,1-7H3,(H,23,27)/t16-/m0/s1
InChIKeyVEOIWILEZUDCPS-INIZCTEOSA-N
XLogP3.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2-methylphenoxy)propanoate
CID 8750974
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 8742945
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 8743239
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855941
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855940
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate
CID 8742183
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-formylphenoxy)acetate
CID 8849787
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenylpropanoate
CID 55404984
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(2-phenoxyacetyl)amino]acetate
CID 55405256
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855990
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 8749453

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate (CID 8744157) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is VEOIWILEZUDCPS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14-20(15(2)25(7)24-14)23-21(27)16(3)29-19(26)12-13-28-18-10-8-17(9-11-18)22(4,5)6/h8-11,16H,12-13H2,1-7H3,(H,23,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 401.51 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 8744157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).