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

C19H25NO5S2 — CID 145385628

IUPACtert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C19H25NO5S2/c1-17(2,3)25-15(21)11-18(23-9-10-24-18)19(16(20)22)26-12-14(27-19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,20,22)/t14?,19-/m0/s1
InChIKeyQINLINZSLZAGHM-PKDNWHCCSA-N
MW411.55 g/mol
LogP2.86
Rot. Bonds5

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

tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate (PubChem CID 145385628) has the molecular formula C19H25NO5S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
PubChem CID145385628
Molecular FormulaC19H25NO5S2
Molecular Weight411.55 g/mol
Exact Mass411.12
IUPAC Nametert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C19H25NO5S2/c1-17(2,3)25-15(21)11-18(23-9-10-24-18)19(16(20)22)26-12-14(27-19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,20,22)/t14?,19-/m0/s1
InChIKeyQINLINZSLZAGHM-PKDNWHCCSA-N
XLogP2.86
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate with MolForge

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Related Compounds

(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385600
(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385618
tert-butyl 3-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-3-oxopropanoate
CID 145385636
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-2-(1-phenyl-2-sulfanylethyl)sulfanylacetamide
CID 145385637
(2R)-2-[2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385641
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385647
tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
CID 145385655
(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide
CID 145385656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate (CID 145385628) is tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate is CC(C)(C)OC(=O)CC1([C@@]2(C(N)=O)SCC(c3ccccc3)S2)OCCO1.
What is the InChIKey of tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate?
The InChIKey is QINLINZSLZAGHM-PKDNWHCCSA-N. The full InChI is InChI=1S/C19H25NO5S2/c1-17(2,3)25-15(21)11-18(23-9-10-24-18)19(16(20)22)26-12-14(27-19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,20,22)/t14?,19-/m0/s1.
What are the key properties of tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate?
tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate has a molecular weight of 411.55 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 145385628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).