ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate

C33H43NO4S — CID 77308863

IUPACethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2ccc(SC)c(C)c2)cc1C
InChIInChI=1S/C33H43NO4S/c1-8-37-32(36)28-15-14-26(18-22(28)2)30-12-10-9-11-29(30)24(4)38-21-27(35)20-34-33(5,6)19-25-13-16-31(39-7)23(3)17-25/h9-18,24,27,34-35H,8,19-21H2,1-7H3
InChIKeyCAKCCIOUPJTYHW-UHFFFAOYSA-N
MW549.78 g/mol
LogP6.92
Rot. Bonds13

About ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate

ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate (PubChem CID 77308863) has the molecular formula C33H43NO4S and a molecular weight of 549.78 g/mol. Its IUPAC name is ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate
PubChem CID77308863
Molecular FormulaC33H43NO4S
Molecular Weight549.78 g/mol
Exact Mass549.29
IUPAC Nameethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2ccc(SC)c(C)c2)cc1C
InChIInChI=1S/C33H43NO4S/c1-8-37-32(36)28-15-14-26(18-22(28)2)30-12-10-9-11-29(30)24(4)38-21-27(35)20-34-33(5,6)19-25-13-16-31(39-7)23(3)17-25/h9-18,24,27,34-35H,8,19-21H2,1-7H3
InChIKeyCAKCCIOUPJTYHW-UHFFFAOYSA-N
XLogP6.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.78
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate
CID 67531634
4-[2-[1-[(2S)-3-[[1-(4-ethyl-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074866
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 59016821
4-[2-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074541
4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
CID 67074698
[4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate
CID 69026873
4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid
CID 67074838
methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate
CID 67423577
2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid
CID 11203030
2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid
CID 87259364
4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile
CID 58662617
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[1-(2-methylphenyl)ethoxy]propan-2-ol
CID 10222076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate?
The IUPAC name of ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate (CID 77308863) is ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate is CCOC(=O)c1ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2ccc(SC)c(C)c2)cc1C.
What is the InChIKey of ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate?
The InChIKey is CAKCCIOUPJTYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO4S/c1-8-37-32(36)28-15-14-26(18-22(28)2)30-12-10-9-11-29(30)24(4)38-21-27(35)20-34-33(5,6)19-25-13-16-31(39-7)23(3)17-25/h9-18,24,27,34-35H,8,19-21H2,1-7H3.
What are the key properties of ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate?
ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate has a molecular weight of 549.78 g/mol, XLogP of 6.92, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate is sourced from PubChem (CID 77308863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).