dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate

C20H26N2O6S — CID 90457180

IUPACdimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate
SMILESCOC(=O)c1ccc2sc(C(=O)OC)c(NC[C@@H](C)NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H26N2O6S/c1-11(22-19(25)28-20(2,3)4)10-21-15-13-9-12(17(23)26-5)7-8-14(13)29-16(15)18(24)27-6/h7-9,11,21H,10H2,1-6H3,(H,22,25)/t11-/m1/s1
InChIKeyOMKBTMMTUOECQH-LLVKDONJSA-N
MW422.50 g/mol
LogP3.80
Rot. Bonds6

About dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate

dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate (PubChem CID 90457180) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate
PubChem CID90457180
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Namedimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate
SMILESCOC(=O)c1ccc2sc(C(=O)OC)c(NC[C@@H](C)NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H26N2O6S/c1-11(22-19(25)28-20(2,3)4)10-21-15-13-9-12(17(23)26-5)7-8-14(13)29-16(15)18(24)27-6/h7-9,11,21H,10H2,1-6H3,(H,22,25)/t11-/m1/s1
InChIKeyOMKBTMMTUOECQH-LLVKDONJSA-N
XLogP3.80
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate with MolForge

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Related Compounds

methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate
CID 70119648
tert-butyl N-[1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 90458389
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880776
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate
CID 10541580
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate (CID 90457180) is dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate is COC(=O)c1ccc2sc(C(=O)OC)c(NC[C@@H](C)NC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate?
The InChIKey is OMKBTMMTUOECQH-LLVKDONJSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-11(22-19(25)28-20(2,3)4)10-21-15-13-9-12(17(23)26-5)7-8-14(13)29-16(15)18(24)27-6/h7-9,11,21H,10H2,1-6H3,(H,22,25)/t11-/m1/s1.
What are the key properties of dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate?
dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate has a molecular weight of 422.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate is sourced from PubChem (CID 90457180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).