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

C72H107N3O17S — CID 158986895

IUPAC[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)C(=O)OC/C=C/c1ccc(NC(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.CC(C)Nc1cc(SCCOC(=O)C(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C22H32O9.C17H25NO4S.C17H25NO2.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;1-11(2)18-13-8-12(15(19)20)9-14(10-13)23-7-6-22-16(21)17(3,4)5;1-13(2)16(19)20-12-6-7-14-8-10-15(11-9-14)18-17(3,4)5;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;8-11,18H,6-7H2,1-5H3,(H,19,20);6-11,13,18H,12H2,1-5H3;7-10,17H,11H2,1-6H3/b;;7-6+;/t16-,17-,18+,19-,20+;;;/m0.../s1
InChIKeyJPRHQRIWYATCES-KFKYJWHZSA-N
MW1318.72 g/mol
LogP13.27
Rot. Bonds23

About [4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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 158986895) has the molecular formula C72H107N3O17S and a molecular weight of 1318.72 g/mol. Its IUPAC name is [4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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 Name[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID158986895
Molecular FormulaC72H107N3O17S
Molecular Weight1318.72 g/mol
Exact Mass1317.73
IUPAC Name[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)C(=O)OC/C=C/c1ccc(NC(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.CC(C)Nc1cc(SCCOC(=O)C(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C22H32O9.C17H25NO4S.C17H25NO2.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;1-11(2)18-13-8-12(15(19)20)9-14(10-13)23-7-6-22-16(21)17(3,4)5;1-13(2)16(19)20-12-6-7-14-8-10-15(11-9-14)18-17(3,4)5;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;8-11,18H,6-7H2,1-5H3,(H,19,20);6-11,13,18H,12H2,1-5H3;7-10,17H,11H2,1-6H3/b;;7-6+;/t16-,17-,18+,19-,20+;;;/m0.../s1
InChIKeyJPRHQRIWYATCES-KFKYJWHZSA-N
XLogP13.27
TPSA284.04 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001318.72
LogP ≤ 513.27
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'}

Analyze [4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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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Related Compounds

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
3-(tert-butylamino)-5-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]benzoic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate
CID 159115974
[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate;methane
CID 159760838
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-methylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate
CID 159935815
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-methylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 160048120
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
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-methylpropanoate;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate;methane
CID 162088962

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[4-[(2R,3R,4R,5S,6R)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methylpropyl)phenyl]methyl 2,2-dimethylpropanoate (CID 158986895) is [4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)C(=O)OC/C=C/c1ccc(NC(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.CC(C)Nc1cc(SCCOC(=O)C(C)(C)C)cc(C(=O)O)c1.
What is the InChIKey of [4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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 JPRHQRIWYATCES-KFKYJWHZSA-N. The full InChI is InChI=1S/C22H32O9.C17H25NO4S.C17H25NO2.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;1-11(2)18-13-8-12(15(19)20)9-14(10-13)23-7-6-22-16(21)17(3,4)5;1-13(2)16(19)20-12-6-7-14-8-10-15(11-9-14)18-17(3,4)5;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;8-11,18H,6-7H2,1-5H3,(H,19,20);6-11,13,18H,12H2,1-5H3;7-10,17H,11H2,1-6H3/b;;7-6+;/t16-,17-,18+,19-,20+;;;/m0.../s1.
What are the key properties of [4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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 1318.72 g/mol, XLogP of 13.27, 23 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[4-(tert-butylamino)phenyl]prop-2-enyl] 2-methylpropanoate;3-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]-5-(propan-2-ylamino)benzoic acid;[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 158986895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).