tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate

C21H37N3O4Si — CID 87091096

IUPACtert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(CO[Si](C)(C)C(C)(C)C)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C21H37N3O4Si/c1-20(2,3)28-18(25)13-23-17(14-27-29(7,8)21(4,5)6)15-9-11-16(12-10-15)19(22)24-26/h9-12,17,23,26H,13-14H2,1-8H3,(H2,22,24)
InChIKeyRKFOZWKWQHFNGA-UHFFFAOYSA-N
MW423.63 g/mol
LogP3.78
Rot. Bonds8

About tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate

tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate (PubChem CID 87091096) has the molecular formula C21H37N3O4Si and a molecular weight of 423.63 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate
PubChem CID87091096
Molecular FormulaC21H37N3O4Si
Molecular Weight423.63 g/mol
Exact Mass423.26
IUPAC Nametert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(CO[Si](C)(C)C(C)(C)C)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C21H37N3O4Si/c1-20(2,3)28-18(25)13-23-17(14-27-29(7,8)21(4,5)6)15-9-11-16(12-10-15)19(22)24-26/h9-12,17,23,26H,13-14H2,1-8H3,(H2,22,24)
InChIKeyRKFOZWKWQHFNGA-UHFFFAOYSA-N
XLogP3.78
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate (CID 87091096) is tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate is CC(C)(C)OC(=O)CNC(CO[Si](C)(C)C(C)(C)C)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate?
The InChIKey is RKFOZWKWQHFNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4Si/c1-20(2,3)28-18(25)13-23-17(14-27-29(7,8)21(4,5)6)15-9-11-16(12-10-15)19(22)24-26/h9-12,17,23,26H,13-14H2,1-8H3,(H2,22,24).
What are the key properties of tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate?
tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate has a molecular weight of 423.63 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate is sourced from PubChem (CID 87091096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).