benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate

C21H25NO4S — CID 10524282

IUPACbenzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate
SMILESCC1(C)OC[C@@H]([C@H](CSc2ccccc2)NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H25NO4S/c1-21(2)25-14-19(26-21)18(15-27-17-11-7-4-8-12-17)22-20(23)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyPDSVKWRSGNAHMW-OALUTQOASA-N
MW387.50 g/mol
LogP4.23
Rot. Bonds7

About benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate

benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate (PubChem CID 10524282) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate
PubChem CID10524282
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namebenzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate
SMILESCC1(C)OC[C@@H]([C@H](CSc2ccccc2)NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H25NO4S/c1-21(2)25-14-19(26-21)18(15-27-17-11-7-4-8-12-17)22-20(23)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyPDSVKWRSGNAHMW-OALUTQOASA-N
XLogP4.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate (CID 10524282) is benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate is CC1(C)OC[C@@H]([C@H](CSc2ccccc2)NC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate?
The InChIKey is PDSVKWRSGNAHMW-OALUTQOASA-N. The full InChI is InChI=1S/C21H25NO4S/c1-21(2)25-14-19(26-21)18(15-27-17-11-7-4-8-12-17)22-20(23)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,22,23)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate?
benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate has a molecular weight of 387.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethyl]carbamate is sourced from PubChem (CID 10524282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).