4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate

C21H37NO7S — CID 67694392

IUPAC4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate
SMILESCCOC(=O)C(CCC(N)C(=O)OC(C)(C)C)(SCC1CCOCC1)C(=O)OCC
InChIInChI=1S/C21H37NO7S/c1-6-27-18(24)21(19(25)28-7-2,30-14-15-9-12-26-13-10-15)11-8-16(22)17(23)29-20(3,4)5/h15-16H,6-14,22H2,1-5H3
InChIKeyHJBVDFJSCOWVQD-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.46
Rot. Bonds11

About 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate

4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate (PubChem CID 67694392) has the molecular formula C21H37NO7S and a molecular weight of 447.59 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate
PubChem CID67694392
Molecular FormulaC21H37NO7S
Molecular Weight447.59 g/mol
Exact Mass447.23
IUPAC Name4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate
SMILESCCOC(=O)C(CCC(N)C(=O)OC(C)(C)C)(SCC1CCOCC1)C(=O)OCC
InChIInChI=1S/C21H37NO7S/c1-6-27-18(24)21(19(25)28-7-2,30-14-15-9-12-26-13-10-15)11-8-16(22)17(23)29-20(3,4)5/h15-16H,6-14,22H2,1-5H3
InChIKeyHJBVDFJSCOWVQD-UHFFFAOYSA-N
XLogP2.46
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate (CID 67694392) is 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate is CCOC(=O)C(CCC(N)C(=O)OC(C)(C)C)(SCC1CCOCC1)C(=O)OCC.
What is the InChIKey of 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate?
The InChIKey is HJBVDFJSCOWVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO7S/c1-6-27-18(24)21(19(25)28-7-2,30-14-15-9-12-26-13-10-15)11-8-16(22)17(23)29-20(3,4)5/h15-16H,6-14,22H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate?
4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate has a molecular weight of 447.59 g/mol, XLogP of 2.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate is sourced from PubChem (CID 67694392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).