tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate

C21H33NO4S — CID 156531049

IUPACtert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate
SMILESCC(C)C[C@](C)(C(=O)NS(=O)c1cccc(C(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4S/c1-14(2)13-21(8,19(24)26-20(5,6)7)18(23)22-27(25)17-11-9-10-16(12-17)15(3)4/h9-12,14-15H,13H2,1-8H3,(H,22,23)/t21-,27?/m1/s1
InChIKeyYNBNHCIPMDMUSJ-XJQHNOHDSA-N
MW395.57 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate

tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate (PubChem CID 156531049) has the molecular formula C21H33NO4S and a molecular weight of 395.57 g/mol. Its IUPAC name is tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate
PubChem CID156531049
Molecular FormulaC21H33NO4S
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Nametert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate
SMILESCC(C)C[C@](C)(C(=O)NS(=O)c1cccc(C(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4S/c1-14(2)13-21(8,19(24)26-20(5,6)7)18(23)22-27(25)17-11-9-10-16(12-17)15(3)4/h9-12,14-15H,13H2,1-8H3,(H,22,23)/t21-,27?/m1/s1
InChIKeyYNBNHCIPMDMUSJ-XJQHNOHDSA-N
XLogP4.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate?
The IUPAC name of tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate (CID 156531049) is tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate.
What is the SMILES notation for tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate?
The canonical SMILES for tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate is CC(C)C[C@](C)(C(=O)NS(=O)c1cccc(C(C)C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate?
The InChIKey is YNBNHCIPMDMUSJ-XJQHNOHDSA-N. The full InChI is InChI=1S/C21H33NO4S/c1-14(2)13-21(8,19(24)26-20(5,6)7)18(23)22-27(25)17-11-9-10-16(12-17)15(3)4/h9-12,14-15H,13H2,1-8H3,(H,22,23)/t21-,27?/m1/s1.
What are the key properties of tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate?
tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate has a molecular weight of 395.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate is sourced from PubChem (CID 156531049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).