methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H25NO6 — CID 22669057

IUPACmethyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccccc1Oc1ccc(C=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-18(20(25)27-4)13-16-7-5-6-8-19(16)28-17-11-9-15(14-24)10-12-17/h5-12,14,18H,13H2,1-4H3,(H,23,26)
InChIKeyYDJMOIJPBNTUAU-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.90
Rot. Bonds7

About methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 22669057) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID22669057
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namemethyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccccc1Oc1ccc(C=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-18(20(25)27-4)13-16-7-5-6-8-19(16)28-17-11-9-15(14-24)10-12-17/h5-12,14,18H,13H2,1-4H3,(H,23,26)
InChIKeyYDJMOIJPBNTUAU-UHFFFAOYSA-N
XLogP3.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880515
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599478
methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599503
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279721
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 22669057) is methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccccc1Oc1ccc(C=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YDJMOIJPBNTUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-18(20(25)27-4)13-16-7-5-6-8-19(16)28-17-11-9-15(14-24)10-12-17/h5-12,14,18H,13H2,1-4H3,(H,23,26).
What are the key properties of methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 399.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 22669057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).