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

C18H25NO4S2 — CID 145385655

IUPACtert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1([C@@]2(N)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C18H25NO4S2/c1-16(2,3)23-15(20)11-17(21-9-10-22-17)18(19)24-12-14(25-18)13-7-5-4-6-8-13/h4-8,14H,9-12,19H2,1-3H3/t14?,18-/m1/s1
InChIKeyHFVUFKNMMPEHOQ-XPKAQORNSA-N
MW383.54 g/mol
LogP3.30
Rot. Bonds4

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

tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate (PubChem CID 145385655) has the molecular formula C18H25NO4S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
PubChem CID145385655
Molecular FormulaC18H25NO4S2
Molecular Weight383.54 g/mol
Exact Mass383.12
IUPAC Nametert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1([C@@]2(N)SCC(c3ccccc3)S2)OCCO1
InChIInChI=1S/C18H25NO4S2/c1-16(2,3)23-15(20)11-17(21-9-10-22-17)18(19)24-12-14(25-18)13-7-5-4-6-8-13/h4-8,14H,9-12,19H2,1-3H3/t14?,18-/m1/s1
InChIKeyHFVUFKNMMPEHOQ-XPKAQORNSA-N
XLogP3.30
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385618
tert-butyl 2-[2-[(2R)-2-carbamoyl-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate
CID 145385628
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolan-2-amine
CID 145385640
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385647
(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-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate (CID 145385655) is tert-butyl 2-[2-[(2R)-2-amino-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-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate is CC(C)(C)OC(=O)CC1([C@@]2(N)SCC(c3ccccc3)S2)OCCO1.
What is the InChIKey of tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate?
The InChIKey is HFVUFKNMMPEHOQ-XPKAQORNSA-N. The full InChI is InChI=1S/C18H25NO4S2/c1-16(2,3)23-15(20)11-17(21-9-10-22-17)18(19)24-12-14(25-18)13-7-5-4-6-8-13/h4-8,14H,9-12,19H2,1-3H3/t14?,18-/m1/s1.
What are the key properties of tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate?
tert-butyl 2-[2-[(2R)-2-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate has a molecular weight of 383.54 g/mol, XLogP of 3.30, 4 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-amino-4-phenyl-1,3-dithiolan-2-yl]-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 145385655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).