tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate

C20H25NO5S — CID 67099740

IUPACtert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate
SMILESCSc1ccc2c(c1)C(O)=C(C(=O)NCC(=O)OC(C)(C)C)C(=O)C2(C)C
InChIInChI=1S/C20H25NO5S/c1-19(2,3)26-14(22)10-21-18(25)15-16(23)12-9-11(27-6)7-8-13(12)20(4,5)17(15)24/h7-9,23H,10H2,1-6H3,(H,21,25)
InChIKeyHUDOSQGGHUHLDR-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate

tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate (PubChem CID 67099740) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate
PubChem CID67099740
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Nametert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate
SMILESCSc1ccc2c(c1)C(O)=C(C(=O)NCC(=O)OC(C)(C)C)C(=O)C2(C)C
InChIInChI=1S/C20H25NO5S/c1-19(2,3)26-14(22)10-21-18(25)15-16(23)12-9-11(27-6)7-8-13(12)20(4,5)17(15)24/h7-9,23H,10H2,1-6H3,(H,21,25)
InChIKeyHUDOSQGGHUHLDR-UHFFFAOYSA-N
XLogP3.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate (CID 67099740) is tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate is CSc1ccc2c(c1)C(O)=C(C(=O)NCC(=O)OC(C)(C)C)C(=O)C2(C)C.
What is the InChIKey of tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate?
The InChIKey is HUDOSQGGHUHLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-19(2,3)26-14(22)10-21-18(25)15-16(23)12-9-11(27-6)7-8-13(12)20(4,5)17(15)24/h7-9,23H,10H2,1-6H3,(H,21,25).
What are the key properties of tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate?
tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate has a molecular weight of 391.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate is sourced from PubChem (CID 67099740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).