[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid

C106H134N6O20S2 — CID 161329068

IUPAC[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)c2ccccc2C(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CC[C@@H](N)SC)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)c2ccccc2C(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CC[C@@H](N)SC)cc1
InChIInChI=1S/2C28H31NO6.2C25H36N2O4S/c2*1-29(2)18-23(35-28(32)25-10-6-5-9-24(25)27(30)31)19-34-26-11-7-4-8-21(26)15-12-20-13-16-22(33-3)17-14-20;2*1-27(2)17-22(31-25(28)16-15-24(26)32-4)18-30-23-8-6-5-7-20(23)12-9-19-10-13-21(29-3)14-11-19/h2*4-11,13-14,16-17,23H,12,15,18-19H2,1-3H3,(H,30,31);2*5-8,10-11,13-14,22,24H,9,12,15-18,26H2,1-4H3/t23-;;22-,24+;22-,24-/m1.10/s1
InChIKeyVLECLUYZZQQTLT-BJTSSRGJSA-N
MW1876.39 g/mol
LogP16.21
Rot. Bonds52

About [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid

[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid (PubChem CID 161329068) has the molecular formula C106H134N6O20S2 and a molecular weight of 1876.39 g/mol. Its IUPAC name is [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
PubChem CID161329068
Molecular FormulaC106H134N6O20S2
Molecular Weight1876.39 g/mol
Exact Mass1874.91
IUPAC Name[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)c2ccccc2C(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CC[C@@H](N)SC)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)c2ccccc2C(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CC[C@@H](N)SC)cc1
InChIInChI=1S/2C28H31NO6.2C25H36N2O4S/c2*1-29(2)18-23(35-28(32)25-10-6-5-9-24(25)27(30)31)19-34-26-11-7-4-8-21(26)15-12-20-13-16-22(33-3)17-14-20;2*1-27(2)17-22(31-25(28)16-15-24(26)32-4)18-30-23-8-6-5-7-20(23)12-9-19-10-13-21(29-3)14-11-19/h2*4-11,13-14,16-17,23H,12,15,18-19H2,1-3H3,(H,30,31);2*5-8,10-11,13-14,22,24H,9,12,15-18,26H2,1-4H3/t23-;;22-,24+;22-,24-/m1.10/s1
InChIKeyVLECLUYZZQQTLT-BJTSSRGJSA-N
XLogP16.21
TPSA318.64 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds52
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.39
LogP ≤ 516.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid with MolForge

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Related Compounds

6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265
6-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 161271642
7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
CID 138717267
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] pentanoate
CID 138717473
[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] propanoate
CID 138717305
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] hexanoate
CID 138717362
8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid
CID 158658330
2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-2-oxoacetic acid
CID 160583452
3-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717180
(E)-4-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717294
(E)-4-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717295

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid?
The IUPAC name of [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid (CID 161329068) is [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid.
What is the SMILES notation for [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid?
The canonical SMILES for [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid is COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)c2ccccc2C(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CC[C@@H](N)SC)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)c2ccccc2C(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CC[C@@H](N)SC)cc1.
What is the InChIKey of [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid?
The InChIKey is VLECLUYZZQQTLT-BJTSSRGJSA-N. The full InChI is InChI=1S/2C28H31NO6.2C25H36N2O4S/c2*1-29(2)18-23(35-28(32)25-10-6-5-9-24(25)27(30)31)19-34-26-11-7-4-8-21(26)15-12-20-13-16-22(33-3)17-14-20;2*1-27(2)17-22(31-25(28)16-15-24(26)32-4)18-30-23-8-6-5-7-20(23)12-9-19-10-13-21(29-3)14-11-19/h2*4-11,13-14,16-17,23H,12,15,18-19H2,1-3H3,(H,30,31);2*5-8,10-11,13-14,22,24H,9,12,15-18,26H2,1-4H3/t23-;;22-,24+;22-,24-/m1.10/s1.
What are the key properties of [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid?
[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid has a molecular weight of 1876.39 g/mol, XLogP of 16.21, 52 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 161329068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).