2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane

C52H78IN3O6Si3 — CID 161396169

IUPAC2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane
SMILESCC(C)(C)OC(=O)C(C[Si](C)(C)C)N=C(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)CN=C(c1ccccc1)c1ccccc1.C[Si](C)(C)CC(N)C(=O)O.C[Si](C)(C)CI
InChIInChI=1S/C23H31NO2Si.C19H21NO2.C6H15NO2Si.C4H11ISi/c1-23(2,3)26-22(25)20(17-27(4,5)6)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19;1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-10(2,3)4-5(7)6(8)9;1-6(2,3)4-5/h7-16,20H,17H2,1-6H3;4-13H,14H2,1-3H3;5H,4,7H2,1-3H3,(H,8,9);4H2,1-3H3
InChIKeyVTPXFPMBXTXJOJ-UHFFFAOYSA-N
MW1052.37 g/mol
LogP12.47
Rot. Bonds14

About 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane

2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane (PubChem CID 161396169) has the molecular formula C52H78IN3O6Si3 and a molecular weight of 1052.37 g/mol. Its IUPAC name is 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane.

Molecular Properties

Compound Name2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane
PubChem CID161396169
Molecular FormulaC52H78IN3O6Si3
Molecular Weight1052.37 g/mol
Exact Mass1051.42
IUPAC Name2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane
SMILESCC(C)(C)OC(=O)C(C[Si](C)(C)C)N=C(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)CN=C(c1ccccc1)c1ccccc1.C[Si](C)(C)CC(N)C(=O)O.C[Si](C)(C)CI
InChIInChI=1S/C23H31NO2Si.C19H21NO2.C6H15NO2Si.C4H11ISi/c1-23(2,3)26-22(25)20(17-27(4,5)6)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19;1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-10(2,3)4-5(7)6(8)9;1-6(2,3)4-5/h7-16,20H,17H2,1-6H3;4-13H,14H2,1-3H3;5H,4,7H2,1-3H3,(H,8,9);4H2,1-3H3
InChIKeyVTPXFPMBXTXJOJ-UHFFFAOYSA-N
XLogP12.47
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.37
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane?
The IUPAC name of 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane (CID 161396169) is 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane.
What is the SMILES notation for 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane?
The canonical SMILES for 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane is CC(C)(C)OC(=O)C(C[Si](C)(C)C)N=C(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)CN=C(c1ccccc1)c1ccccc1.C[Si](C)(C)CC(N)C(=O)O.C[Si](C)(C)CI.
What is the InChIKey of 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane?
The InChIKey is VTPXFPMBXTXJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2Si.C19H21NO2.C6H15NO2Si.C4H11ISi/c1-23(2,3)26-22(25)20(17-27(4,5)6)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19;1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-10(2,3)4-5(7)6(8)9;1-6(2,3)4-5/h7-16,20H,17H2,1-6H3;4-13H,14H2,1-3H3;5H,4,7H2,1-3H3,(H,8,9);4H2,1-3H3.
What are the key properties of 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane?
2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane has a molecular weight of 1052.37 g/mol, XLogP of 12.47, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane is sourced from PubChem (CID 161396169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).