ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate

C27H33N3O5 — CID 176910136

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)c(-c2ccnn2C)c1
InChIInChI=1S/C27H33N3O5/c1-6-33-25(31)17-22(29-26(32)35-27(2,3)4)20-12-13-24(34-18-19-10-8-7-9-11-19)21(16-20)23-14-15-28-30(23)5/h7-16,22H,6,17-18H2,1-5H3,(H,29,32)
InChIKeyIONGAXCIBBMJPC-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.19
Rot. Bonds9

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate (PubChem CID 176910136) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate
PubChem CID176910136
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)c(-c2ccnn2C)c1
InChIInChI=1S/C27H33N3O5/c1-6-33-25(31)17-22(29-26(32)35-27(2,3)4)20-12-13-24(34-18-19-10-8-7-9-11-19)21(16-20)23-14-15-28-30(23)5/h7-16,22H,6,17-18H2,1-5H3,(H,29,32)
InChIKeyIONGAXCIBBMJPC-UHFFFAOYSA-N
XLogP5.19
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate with MolForge

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Related Compounds

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
ethyl 3-amino-3-[3-(2-methylpyrazol-3-yl)-5-phenylmethoxyphenyl]propanoate
CID 176910171
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
CID 104939345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate (CID 176910136) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)c(-c2ccnn2C)c1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate?
The InChIKey is IONGAXCIBBMJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-6-33-25(31)17-22(29-26(32)35-27(2,3)4)20-12-13-24(34-18-19-10-8-7-9-11-19)21(16-20)23-14-15-28-30(23)5/h7-16,22H,6,17-18H2,1-5H3,(H,29,32).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate has a molecular weight of 479.58 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(2-methylpyrazol-3-yl)-4-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 176910136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).