tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate

C17H21NO4S2 — CID 145385636

IUPACtert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)[C@@]1(C(N)=O)SCC(c2ccccc2)S1
InChIInChI=1S/C17H21NO4S2/c1-16(2,3)22-14(20)9-13(19)17(15(18)21)23-10-12(24-17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,18,21)/t12?,17-/m1/s1
InChIKeyUORKLYSKFSTTJJ-RGUGMKFQSA-N
MW367.49 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate

tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate (PubChem CID 145385636) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate
PubChem CID145385636
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Nametert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)[C@@]1(C(N)=O)SCC(c2ccccc2)S1
InChIInChI=1S/C17H21NO4S2/c1-16(2,3)22-14(20)9-13(19)17(15(18)21)23-10-12(24-17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,18,21)/t12?,17-/m1/s1
InChIKeyUORKLYSKFSTTJJ-RGUGMKFQSA-N
XLogP2.69
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate (CID 145385636) is tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)[C@@]1(C(N)=O)SCC(c2ccccc2)S1.
What is the InChIKey of tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate?
The InChIKey is UORKLYSKFSTTJJ-RGUGMKFQSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-16(2,3)22-14(20)9-13(19)17(15(18)21)23-10-12(24-17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,18,21)/t12?,17-/m1/s1.
What are the key properties of tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate?
tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate has a molecular weight of 367.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate is sourced from PubChem (CID 145385636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).