methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate

C22H26N2O7S — CID 16726971

IUPACmethyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate
SMILESCCOC(=O)NN(C(=O)OCC)C(Sc1ccccc1)(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C22H26N2O7S/c1-5-30-20(26)23-24(21(27)31-6-2)22(19(25)29-4,32-18-10-8-7-9-11-18)16-12-14-17(28-3)15-13-16/h7-15H,5-6H2,1-4H3,(H,23,26)
InChIKeyRGUQKRAJAHNGNZ-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.93
Rot. Bonds8

About methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate

methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate (PubChem CID 16726971) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate
PubChem CID16726971
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Namemethyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate
SMILESCCOC(=O)NN(C(=O)OCC)C(Sc1ccccc1)(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C22H26N2O7S/c1-5-30-20(26)23-24(21(27)31-6-2)22(19(25)29-4,32-18-10-8-7-9-11-18)16-12-14-17(28-3)15-13-16/h7-15H,5-6H2,1-4H3,(H,23,26)
InChIKeyRGUQKRAJAHNGNZ-UHFFFAOYSA-N
XLogP3.93
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-(2-phenylpropan-2-yl)carbamate
CID 71506938
ethyl N-(ethoxycarbonylamino)-N-(1-oxo-2-phenylpropan-2-yl)carbamate
CID 102159157
(2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-phenylpropanoic acid
CID 134841276
ethyl N-(ethoxycarbonylamino)-N-[(2S)-2-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 139246635
ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate
CID 14593774
methyl 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienoate
CID 23248186
diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
CID 142711783
1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate
CID 101473255
2-(4-methoxyphenyl)-2-(4-methylphenyl)-2-phenylacetamide
CID 121405860
1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene
CID 102387106
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-methoxyphenyl)propanoate
CID 132569331
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate?
The IUPAC name of methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate (CID 16726971) is methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate.
What is the SMILES notation for methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate?
The canonical SMILES for methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate is CCOC(=O)NN(C(=O)OCC)C(Sc1ccccc1)(C(=O)OC)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate?
The InChIKey is RGUQKRAJAHNGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-5-30-20(26)23-24(21(27)31-6-2)22(19(25)29-4,32-18-10-8-7-9-11-18)16-12-14-17(28-3)15-13-16/h7-15H,5-6H2,1-4H3,(H,23,26).
What are the key properties of methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate?
methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate has a molecular weight of 462.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-(4-methoxyphenyl)-2-phenylsulfanylacetate is sourced from PubChem (CID 16726971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).