dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate

C21H30N2O8 — CID 155982391

IUPACdimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(OCC(=O)NCCCCNC(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C21H30N2O8/c1-21(2,3)31-20(27)23-12-7-6-11-22-16(24)13-30-15-10-8-9-14(18(25)28-4)17(15)19(26)29-5/h8-10H,6-7,11-13H2,1-5H3,(H,22,24)(H,23,27)
InChIKeySFHHNMGNZVGOQZ-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.06
Rot. Bonds10

About dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate

dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate (PubChem CID 155982391) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate
PubChem CID155982391
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Namedimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(OCC(=O)NCCCCNC(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C21H30N2O8/c1-21(2,3)31-20(27)23-12-7-6-11-22-16(24)13-30-15-10-8-9-14(18(25)28-4)17(15)19(26)29-5/h8-10H,6-7,11-13H2,1-5H3,(H,22,24)(H,23,27)
InChIKeySFHHNMGNZVGOQZ-UHFFFAOYSA-N
XLogP2.06
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid
CID 121411043
tert-butyl N-[2-[3-[[2-(2-methoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918782
dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate
CID 130178407
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918727
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid
CID 175315405
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate
CID 149165103
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate
CID 162661638
2-(2-acetylphenoxy)-N-(3-methoxypropyl)acetamide
CID 60626030
tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate
CID 177437879

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate (CID 155982391) is dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate is COC(=O)c1cccc(OCC(=O)NCCCCNC(=O)OC(C)(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate?
The InChIKey is SFHHNMGNZVGOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-21(2,3)31-20(27)23-12-7-6-11-22-16(24)13-30-15-10-8-9-14(18(25)28-4)17(15)19(26)29-5/h8-10H,6-7,11-13H2,1-5H3,(H,22,24)(H,23,27).
What are the key properties of dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate?
dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate has a molecular weight of 438.48 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 155982391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).