4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate

C75H113N3O17S — CID 160678993

IUPAC4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NC(SCCOC(=O)C(C)(C)C)c1ccc(C(=O)O)cc1.CC(C)(C)Nc1ccc(/C=C/COC(=O)C(C)(C)C)cc1.CC(C)(C)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)Cc1cc(COC(=O)C(C)(C)C)ccc1O[C@@H]1O[C@H](OC=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H32O9.C19H29NO4S.C18H27NO2.C16H25NO2/c1-12(2)8-14-9-13(10-28-21(27)22(3,4)5)6-7-15(14)30-20-18(26)16(24)17(25)19(31-20)29-11-23;1-18(2,3)17(23)24-11-12-25-15(20-19(4,5)6)13-7-9-14(10-8-13)16(21)22;1-17(2,3)16(20)21-13-7-8-14-9-11-15(12-10-14)19-18(4,5)6;1-15(2,3)14(18)19-11-12-7-9-13(10-8-12)17-16(4,5)6/h6-7,9,11-12,16-20,24-26H,8,10H2,1-5H3;7-10,15,20H,11-12H2,1-6H3,(H,21,22);7-12,19H,13H2,1-6H3;7-10,17H,11H2,1-6H3/b;;8-7+;/t16-,17-,18+,19-,20+;;;/m0.../s1
InChIKeyRNWXXSQNJFMRQI-GFJIMDLCSA-N
MW1360.80 g/mol
LogP13.87
Rot. Bonds22

About 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate

4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 160678993) has the molecular formula C75H113N3O17S and a molecular weight of 1360.80 g/mol. Its IUPAC name is 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID160678993
Molecular FormulaC75H113N3O17S
Molecular Weight1360.80 g/mol
Exact Mass1359.78
IUPAC Name4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NC(SCCOC(=O)C(C)(C)C)c1ccc(C(=O)O)cc1.CC(C)(C)Nc1ccc(/C=C/COC(=O)C(C)(C)C)cc1.CC(C)(C)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)Cc1cc(COC(=O)C(C)(C)C)ccc1O[C@@H]1O[C@H](OC=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H32O9.C19H29NO4S.C18H27NO2.C16H25NO2/c1-12(2)8-14-9-13(10-28-21(27)22(3,4)5)6-7-15(14)30-20-18(26)16(24)17(25)19(31-20)29-11-23;1-18(2,3)17(23)24-11-12-25-15(20-19(4,5)6)13-7-9-14(10-8-13)16(21)22;1-17(2,3)16(20)21-13-7-8-14-9-11-15(12-10-14)19-18(4,5)6;1-15(2,3)14(18)19-11-12-7-9-13(10-8-12)17-16(4,5)6/h6-7,9,11-12,16-20,24-26H,8,10H2,1-5H3;7-10,15,20H,11-12H2,1-6H3,(H,21,22);7-12,19H,13H2,1-6H3;7-10,17H,11H2,1-6H3/b;;8-7+;/t16-,17-,18+,19-,20+;;;/m0.../s1
InChIKeyRNWXXSQNJFMRQI-GFJIMDLCSA-N
XLogP13.87
TPSA284.04 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001360.80
LogP ≤ 513.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate (CID 160678993) is 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)NC(SCCOC(=O)C(C)(C)C)c1ccc(C(=O)O)cc1.CC(C)(C)Nc1ccc(/C=C/COC(=O)C(C)(C)C)cc1.CC(C)(C)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)Cc1cc(COC(=O)C(C)(C)C)ccc1O[C@@H]1O[C@H](OC=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is RNWXXSQNJFMRQI-GFJIMDLCSA-N. The full InChI is InChI=1S/C22H32O9.C19H29NO4S.C18H27NO2.C16H25NO2/c1-12(2)8-14-9-13(10-28-21(27)22(3,4)5)6-7-15(14)30-20-18(26)16(24)17(25)19(31-20)29-11-23;1-18(2,3)17(23)24-11-12-25-15(20-19(4,5)6)13-7-9-14(10-8-13)16(21)22;1-17(2,3)16(20)21-13-7-8-14-9-11-15(12-10-14)19-18(4,5)6;1-15(2,3)14(18)19-11-12-7-9-13(10-8-12)17-16(4,5)6/h6-7,9,11-12,16-20,24-26H,8,10H2,1-5H3;7-10,15,20H,11-12H2,1-6H3,(H,21,22);7-12,19H,13H2,1-6H3;7-10,17H,11H2,1-6H3/b;;8-7+;/t16-,17-,18+,19-,20+;;;/m0.../s1.
What are the key properties of 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate?
4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1360.80 g/mol, XLogP of 13.87, 22 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]methyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2,2-dimethylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 160678993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).