4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride

C65H101Cl3N2O16 — CID 167570311

IUPAC4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride
SMILESCC(C(=O)O)N(C)C(=O)OC(C)(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)C(C)C(=O)OC(C)(C)C.CNC(C)C(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl.Cl
InChIInChI=1S/C24H36O6.C18H27NO4.C14H19ClO2.C9H17NO4.2ClH/c1-14(2)18-11-10-12-19(15(3)4)21(18)29-20(25)13-28-22(26)16(5)17(6)23(27)30-24(7,8)9;1-11(2)14-8-7-9-15(12(3)4)17(14)23-16(20)10-22-18(21)13(5)19-6;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h10-12,14-17H,13H2,1-9H3;7-9,11-13,19H,10H2,1-6H3;5-7,9-10H,8H2,1-4H3;6H,1-5H3,(H,11,12);2*1H
InChIKeyDGCHZEJMJXUMGR-UHFFFAOYSA-N
MW1272.88 g/mol
LogP14.23
Rot. Bonds21

About 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride

4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride (PubChem CID 167570311) has the molecular formula C65H101Cl3N2O16 and a molecular weight of 1272.88 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride
PubChem CID167570311
Molecular FormulaC65H101Cl3N2O16
Molecular Weight1272.88 g/mol
Exact Mass1270.62
IUPAC Name4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride
SMILESCC(C(=O)O)N(C)C(=O)OC(C)(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)C(C)C(=O)OC(C)(C)C.CNC(C)C(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl.Cl
InChIInChI=1S/C24H36O6.C18H27NO4.C14H19ClO2.C9H17NO4.2ClH/c1-14(2)18-11-10-12-19(15(3)4)21(18)29-20(25)13-28-22(26)16(5)17(6)23(27)30-24(7,8)9;1-11(2)14-8-7-9-15(12(3)4)17(14)23-16(20)10-22-18(21)13(5)19-6;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h10-12,14-17H,13H2,1-9H3;7-9,11-13,19H,10H2,1-6H3;5-7,9-10H,8H2,1-4H3;6H,1-5H3,(H,11,12);2*1H
InChIKeyDGCHZEJMJXUMGR-UHFFFAOYSA-N
XLogP14.23
TPSA236.67 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.88
LogP ≤ 514.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride?
The IUPAC name of 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride (CID 167570311) is 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride.
What is the SMILES notation for 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride?
The canonical SMILES for 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride is CC(C(=O)O)N(C)C(=O)OC(C)(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(C)C(C)C(=O)OC(C)(C)C.CNC(C)C(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl.Cl.
What is the InChIKey of 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride?
The InChIKey is DGCHZEJMJXUMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6.C18H27NO4.C14H19ClO2.C9H17NO4.2ClH/c1-14(2)18-11-10-12-19(15(3)4)21(18)29-20(25)13-28-22(26)16(5)17(6)23(27)30-24(7,8)9;1-11(2)14-8-7-9-15(12(3)4)17(14)23-16(20)10-22-18(21)13(5)19-6;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h10-12,14-17H,13H2,1-9H3;7-9,11-13,19H,10H2,1-6H3;5-7,9-10H,8H2,1-4H3;6H,1-5H3,(H,11,12);2*1H.
What are the key properties of 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride?
4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride has a molecular weight of 1272.88 g/mol, XLogP of 14.23, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2,3-dimethylbutanedioate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)propanoate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 167570311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).