methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate

C22H33N3O7 — CID 18017017

IUPACmethyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7/c1-14-8-7-9-16(15(14)2)19(20(29)23-13-18(28)31-6)25(10-11-26)17(27)12-24-21(30)32-22(3,4)5/h7-9,19,26H,10-13H2,1-6H3,(H,23,29)(H,24,30)
InChIKeyCPQOXIIUHMSJIR-UHFFFAOYSA-N
MW451.52 g/mol
LogP0.98
Rot. Bonds9

About methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (PubChem CID 18017017) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
PubChem CID18017017
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Namemethyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7/c1-14-8-7-9-16(15(14)2)19(20(29)23-13-18(28)31-6)25(10-11-26)17(27)12-24-21(30)32-22(3,4)5/h7-9,19,26H,10-13H2,1-6H3,(H,23,29)(H,24,30)
InChIKeyCPQOXIIUHMSJIR-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18016837
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18017003
methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18039817
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
CID 18019012
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
CID 18015591
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015579
methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-pentylamino]acetyl]amino]acetate
CID 18019327
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011305
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18017036
methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
CID 18033262
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011303
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (CID 18017017) is methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is CPQOXIIUHMSJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-14-8-7-9-16(15(14)2)19(20(29)23-13-18(28)31-6)25(10-11-26)17(27)12-24-21(30)32-22(3,4)5/h7-9,19,26H,10-13H2,1-6H3,(H,23,29)(H,24,30).
What are the key properties of methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 451.52 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18017017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).