methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate

C25H32N2O6 — CID 14779906

IUPACmethyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Oc2ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(30)27-17-22(28)26-15-14-18-8-11-20(12-9-18)32-21-7-5-6-19(16-21)10-13-23(29)31-4/h5-9,11-12,16H,10,13-15,17H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyOUGREKQPJJHUSA-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.77
Rot. Bonds10

About methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate

methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate (PubChem CID 14779906) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate
PubChem CID14779906
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namemethyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Oc2ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(30)27-17-22(28)26-15-14-18-8-11-20(12-9-18)32-21-7-5-6-19(16-21)10-13-23(29)31-4/h5-9,11-12,16H,10,13-15,17H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyOUGREKQPJJHUSA-UHFFFAOYSA-N
XLogP3.77
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
CID 58352957
methyl N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]carbamate
CID 47308059
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
tert-butyl N-[2-[2-[3-(3-fluorophenyl)propanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916262
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917788
N-[2-(3-methoxyphenyl)ethyl]-2-(4-phenoxyanilino)acetamide
CID 109001103
methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 135022691
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
methyl N-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]carbamate
CID 112995851
methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid
CID 123553627

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate (CID 14779906) is methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate is COC(=O)CCc1cccc(Oc2ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate?
The InChIKey is OUGREKQPJJHUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2,3)33-24(30)27-17-22(28)26-15-14-18-8-11-20(12-9-18)32-21-7-5-6-19(16-21)10-13-23(29)31-4/h5-9,11-12,16H,10,13-15,17H2,1-4H3,(H,26,28)(H,27,30).
What are the key properties of methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate?
methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate has a molecular weight of 456.54 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 14779906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).