tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate

C31H40N2O4S — CID 22708160

IUPACtert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
SMILESCc1ccc(NC(=O)CN(CCc2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)Cc2ccco2)c(C)c1
InChIInChI=1S/C31H40N2O4S/c1-22-10-15-27(23(2)19-22)32-28(34)21-33(20-25-9-8-18-36-25)17-16-24-11-13-26(14-12-24)38-31(6,7)29(35)37-30(3,4)5/h8-15,18-19H,16-17,20-21H2,1-7H3,(H,32,34)
InChIKeyMLZUUQKOKXAMJZ-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.79
Rot. Bonds11

About tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate

tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 22708160) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
PubChem CID22708160
Molecular FormulaC31H40N2O4S
Molecular Weight536.74 g/mol
Exact Mass536.27
IUPAC Nametert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
SMILESCc1ccc(NC(=O)CN(CCc2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)Cc2ccco2)c(C)c1
InChIInChI=1S/C31H40N2O4S/c1-22-10-15-27(23(2)19-22)32-28(34)21-33(20-25-9-8-18-36-25)17-16-24-11-13-26(14-12-24)38-31(6,7)29(35)37-30(3,4)5/h8-15,18-19H,16-17,20-21H2,1-7H3,(H,32,34)
InChIKeyMLZUUQKOKXAMJZ-UHFFFAOYSA-N
XLogP6.79
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid
CID 22708195
2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 22708290
tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate
CID 22708239
tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate
CID 59826605
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 5008084
2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide;hydrochloride
CID 120871779
2-(diethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 28447
2-[acetyl(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 113164038
N-(2,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604369
N-(2,4-dimethylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78963407
2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 69229278
N-(4-chloro-2-methylphenyl)-2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 78821266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate (CID 22708160) is tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate is Cc1ccc(NC(=O)CN(CCc2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)Cc2ccco2)c(C)c1.
What is the InChIKey of tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate?
The InChIKey is MLZUUQKOKXAMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-22-10-15-27(23(2)19-22)32-28(34)21-33(20-25-9-8-18-36-25)17-16-24-11-13-26(14-12-24)38-31(6,7)29(35)37-30(3,4)5/h8-15,18-19H,16-17,20-21H2,1-7H3,(H,32,34).
What are the key properties of tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate?
tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 536.74 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 22708160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).