methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate

C18H25N3O6 — CID 8799678

IUPACmethyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate
SMILESCCOC(=O)NC(=O)CN(CC)CC(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C18H25N3O6/c1-5-21(11-16(23)20-18(25)27-6-2)10-15(22)19-14-9-13(17(24)26-4)8-7-12(14)3/h7-9H,5-6,10-11H2,1-4H3,(H,19,22)(H,20,23,25)
InChIKeyVAAYLSDXMXZPKJ-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.31
Rot. Bonds8

About methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate (PubChem CID 8799678) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate
PubChem CID8799678
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Namemethyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate
SMILESCCOC(=O)NC(=O)CN(CC)CC(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C18H25N3O6/c1-5-21(11-16(23)20-18(25)27-6-2)10-15(22)19-14-9-13(17(24)26-4)8-7-12(14)3/h7-9H,5-6,10-11H2,1-4H3,(H,19,22)(H,20,23,25)
InChIKeyVAAYLSDXMXZPKJ-UHFFFAOYSA-N
XLogP1.31
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
dimethyl 2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]benzene-1,4-dicarboxylate
CID 9432979
ethyl N-[2-[[2-(2-ethoxyanilino)-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8905214
propan-2-yl 4-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]benzoate
CID 8905018
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 32701380
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
ethyl N-[2-[ethyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]acetyl]carbamate
CID 8905335
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
methyl 3-[[2-[5-(diethylsulfamoyl)-2-methylanilino]acetyl]amino]-4-methylbenzoate
CID 17392379
methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]-4-methylbenzoate
CID 17191288

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate (CID 8799678) is methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate is CCOC(=O)NC(=O)CN(CC)CC(=O)Nc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate?
The InChIKey is VAAYLSDXMXZPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-5-21(11-16(23)20-18(25)27-6-2)10-15(22)19-14-9-13(17(24)26-4)8-7-12(14)3/h7-9H,5-6,10-11H2,1-4H3,(H,19,22)(H,20,23,25).
What are the key properties of methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate has a molecular weight of 379.41 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 8799678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).