propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate

C21H23NO6S — CID 8551114

IUPACpropan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C21H23NO6S/c1-14(2)28-21(25)15-4-6-16(7-5-15)22-19(23)12-27-20(24)13-29-18-10-8-17(26-3)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyFVAKLRSMCHLHSW-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.53
Rot. Bonds9

About propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate

propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate (PubChem CID 8551114) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate
PubChem CID8551114
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namepropan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C21H23NO6S/c1-14(2)28-21(25)15-4-6-16(7-5-15)22-19(23)12-27-20(24)13-29-18-10-8-17(26-3)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyFVAKLRSMCHLHSW-UHFFFAOYSA-N
XLogP3.53
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548310
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547921
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
propan-2-yl 4-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7750523
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
propan-2-yl 4-[[2-(4-methoxycarbonylphenoxy)acetyl]amino]benzoate
CID 7965181
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
propan-2-yl 4-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 17259108
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
ethyl-[2-(4-methoxyanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 9027389

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate (CID 8551114) is propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate is COc1ccc(SCC(=O)OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The InChIKey is FVAKLRSMCHLHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-14(2)28-21(25)15-4-6-16(7-5-15)22-19(23)12-27-20(24)13-29-18-10-8-17(26-3)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,22,23).
What are the key properties of propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate?
propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate has a molecular weight of 417.48 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 8551114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).