methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate

C21H31N3O6 — CID 18015442

IUPACmethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C21H31N3O6/c1-7-24(16(25)12-23-20(28)30-21(3,4)5)18(15-10-8-14(2)9-11-15)19(27)22-13-17(26)29-6/h8-11,18H,7,12-13H2,1-6H3,(H,22,27)(H,23,28)
InChIKeyKEIQAWCBWNUCEJ-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.70
Rot. Bonds8

About methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18015442) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
PubChem CID18015442
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C21H31N3O6/c1-7-24(16(25)12-23-20(28)30-21(3,4)5)18(15-10-8-14(2)9-11-15)19(27)22-13-17(26)29-6/h8-11,18H,7,12-13H2,1-6H3,(H,22,27)(H,23,28)
InChIKeyKEIQAWCBWNUCEJ-UHFFFAOYSA-N
XLogP1.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(4-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]acetate
CID 18017152
tert-butyl N-[2-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015428
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18016012
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18015457
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18055342
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18015381
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015415
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18212834
tert-butyl N-[2-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015522
methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18015262
tert-butyl N-[2-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016285
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18015442) is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The InChIKey is KEIQAWCBWNUCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-7-24(16(25)12-23-20(28)30-21(3,4)5)18(15-10-8-14(2)9-11-15)19(27)22-13-17(26)29-6/h8-11,18H,7,12-13H2,1-6H3,(H,22,27)(H,23,28).
What are the key properties of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate has a molecular weight of 421.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18015442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).