ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate

C24H30N2O4S — CID 18907297

IUPACethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CC(C)(C)C)c2)cc1
InChIInChI=1S/C24H30N2O4S/c1-6-30-23(29)17-10-12-18(13-11-17)26-22(28)16(2)31-20-9-7-8-19(14-20)25-21(27)15-24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyJYVVQOPQQSJQIF-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.36
Rot. Bonds8

About ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate

ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 18907297) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
PubChem CID18907297
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Nameethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CC(C)(C)C)c2)cc1
InChIInChI=1S/C24H30N2O4S/c1-6-30-23(29)17-10-12-18(13-11-17)26-22(28)16(2)31-20-9-7-8-19(14-20)25-21(27)15-24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyJYVVQOPQQSJQIF-UHFFFAOYSA-N
XLogP5.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate with MolForge

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Related Compounds

butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18903015
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907275
8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897301
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
butyl 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoate
CID 19316608
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907461
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313114
ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18905713
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46769416

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate (CID 18907297) is ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CC(C)(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is JYVVQOPQQSJQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-6-30-23(29)17-10-12-18(13-11-17)26-22(28)16(2)31-20-9-7-8-19(14-20)25-21(27)15-24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate?
ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 442.58 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 18907297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).