methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

C35H29Cl4F3N2O10S — CID 158749788

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl2F3NO6S.C17H15Cl2NO4/c1-29-17(26)14(24-16(25)15-12(19)3-2-4-13(15)20)9-10-5-7-11(8-6-10)30-31(27,28)18(21,22)23;1-24-17(23)14(9-10-5-7-11(21)8-6-10)20-16(22)15-12(18)3-2-4-13(15)19/h2-8,14H,9H2,1H3,(H,24,25);2-8,14,21H,9H2,1H3,(H,20,22)/t2*14-/m00/s1
InChIKeyINIGEHIWBZWQEK-DXZWIFNPSA-N
MW868.49 g/mol
LogP6.95
Rot. Bonds12

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 158749788) has the molecular formula C35H29Cl4F3N2O10S and a molecular weight of 868.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID158749788
Molecular FormulaC35H29Cl4F3N2O10S
Molecular Weight868.49 g/mol
Exact Mass866.02
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl2F3NO6S.C17H15Cl2NO4/c1-29-17(26)14(24-16(25)15-12(19)3-2-4-13(15)20)9-10-5-7-11(8-6-10)30-31(27,28)18(21,22)23;1-24-17(23)14(9-10-5-7-11(21)8-6-10)20-16(22)15-12(18)3-2-4-13(15)19/h2-8,14H,9H2,1H3,(H,24,25);2-8,14,21H,9H2,1H3,(H,20,22)/t2*14-/m00/s1
InChIKeyINIGEHIWBZWQEK-DXZWIFNPSA-N
XLogP6.95
TPSA174.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.49
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate with MolForge

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Related Compounds

4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
CID 143522331
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54236278
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 158749788) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is INIGEHIWBZWQEK-DXZWIFNPSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO6S.C17H15Cl2NO4/c1-29-17(26)14(24-16(25)15-12(19)3-2-4-13(15)20)9-10-5-7-11(8-6-10)30-31(27,28)18(21,22)23;1-24-17(23)14(9-10-5-7-11(21)8-6-10)20-16(22)15-12(18)3-2-4-13(15)19/h2-8,14H,9H2,1H3,(H,24,25);2-8,14,21H,9H2,1H3,(H,20,22)/t2*14-/m00/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 868.49 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 158749788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).