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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

C75H115N3O16S — CID 158739720

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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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.CO[C@H]1O[C@@H](Oc2ccc(COC(=O)C(C)(C)C)cc2CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H34O8.C19H29NO4S.C18H27NO2.C16H25NO2/c1-12(2)9-14-10-13(11-28-21(26)22(3,4)5)7-8-15(14)29-20-18(25)16(23)17(24)19(27-6)30-20;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/h7-8,10,12,16-20,23-25H,9,11H2,1-6H3;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
InChIKeyIMDDYOOPBYDVNV-GFJIMDLCSA-N
MW1346.82 g/mol
LogP14.34
Rot. Bonds21

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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158739720) has the molecular formula C75H115N3O16S and a molecular weight of 1346.82 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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
PubChem CID158739720
Molecular FormulaC75H115N3O16S
Molecular Weight1346.82 g/mol
Exact Mass1345.80
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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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.CO[C@H]1O[C@@H](Oc2ccc(COC(=O)C(C)(C)C)cc2CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H34O8.C19H29NO4S.C18H27NO2.C16H25NO2/c1-12(2)9-14-10-13(11-28-21(26)22(3,4)5)7-8-15(14)29-20-18(25)16(23)17(24)19(27-6)30-20;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/h7-8,10,12,16-20,23-25H,9,11H2,1-6H3;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
InChIKeyIMDDYOOPBYDVNV-GFJIMDLCSA-N
XLogP14.34
TPSA266.97 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001346.82
LogP ≤ 514.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 158739720) 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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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.CO[C@H]1O[C@@H](Oc2ccc(COC(=O)C(C)(C)C)cc2CC(C)C)[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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is IMDDYOOPBYDVNV-GFJIMDLCSA-N. The full InChI is InChI=1S/C22H34O8.C19H29NO4S.C18H27NO2.C16H25NO2/c1-12(2)9-14-10-13(11-28-21(26)22(3,4)5)7-8-15(14)29-20-18(25)16(23)17(24)19(27-6)30-20;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/h7-8,10,12,16-20,23-25H,9,11H2,1-6H3;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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1346.82 g/mol, XLogP of 14.34, 21 rotatable bonds, 7 hydrogen bond donors, and 19 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;[3-(2-methylpropyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158739720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).