methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate

C22H33N3O7 — CID 18032347

IUPACmethyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H33N3O7/c1-7-14-8-10-15(11-9-14)18(19(28)23-12-17(27)31-6)25(5)20(29)16(13-26)24-21(30)32-22(2,3)4/h8-11,16,18,26H,7,12-13H2,1-6H3,(H,23,28)(H,24,30)
InChIKeyZIBRQIQALVRDHH-UHFFFAOYSA-N
MW451.52 g/mol
LogP0.92
Rot. Bonds9

About methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate

methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate (PubChem CID 18032347) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
PubChem CID18032347
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Namemethyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H33N3O7/c1-7-14-8-10-15(11-9-14)18(19(28)23-12-17(27)31-6)25(5)20(29)16(13-26)24-21(30)32-22(2,3)4/h8-11,16,18,26H,7,12-13H2,1-6H3,(H,23,28)(H,24,30)
InChIKeyZIBRQIQALVRDHH-UHFFFAOYSA-N
XLogP0.92
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036907
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032336
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032343
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18058852
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032620
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18053152
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066535
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18053722
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066537
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18032631
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18215774
tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18032187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate (CID 18032347) is methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate is CCc1ccc(C(C(=O)NCC(=O)OC)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate?
The InChIKey is ZIBRQIQALVRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-7-14-8-10-15(11-9-14)18(19(28)23-12-17(27)31-6)25(5)20(29)16(13-26)24-21(30)32-22(2,3)4/h8-11,16,18,26H,7,12-13H2,1-6H3,(H,23,28)(H,24,30).
What are the key properties of methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate?
methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate has a molecular weight of 451.52 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate is sourced from PubChem (CID 18032347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).