methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate

C21H31N3O6 — CID 18015262

IUPACmethyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-13-8-14(2)10-15(9-13)18(19(27)22-12-17(26)29-7)24(6)16(25)11-23-20(28)30-21(3,4)5/h8-10,18H,11-12H2,1-7H3,(H,22,27)(H,23,28)
InChIKeyGHWDXLNCLJKMRB-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.62
Rot. Bonds7

About methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (PubChem CID 18015262) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
PubChem CID18015262
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namemethyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-13-8-14(2)10-15(9-13)18(19(27)22-12-17(26)29-7)24(6)16(25)11-23-20(28)30-21(3,4)5/h8-10,18H,11-12H2,1-7H3,(H,22,27)(H,23,28)
InChIKeyGHWDXLNCLJKMRB-UHFFFAOYSA-N
XLogP1.62
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015254
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015255
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015256
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18015442
methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
CID 18066562
methyl 2-[[2-(4-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]acetate
CID 18017152
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015819
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015308
tert-butyl N-[2-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018387
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18018966
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18016012
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (CID 18015262) is methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is GHWDXLNCLJKMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13-8-14(2)10-15(9-13)18(19(27)22-12-17(26)29-7)24(6)16(25)11-23-20(28)30-21(3,4)5/h8-10,18H,11-12H2,1-7H3,(H,22,27)(H,23,28).
What are the key properties of methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 421.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18015262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).