tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium

C25H36NO7S+ — CID 163789922

IUPACtert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium
SMILESC=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(CO[S+](CC)C(C)(C)C)cc1)C(=O)OCC=C
InChIInChI=1S/C25H35NO7S/c1-7-16-30-22(27)15-14-21(23(28)31-17-8-2)26-24(29)33-20-12-10-19(11-13-20)18-32-34(9-3)25(4,5)6/h7-8,10-13,21H,1-2,9,14-18H2,3-6H3/p+1/t21-,34?/m0/s1
InChIKeyMVTZDWIPKIZVFV-WABSOPGISA-O
MW494.63 g/mol
LogP4.25
Rot. Bonds14

About tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium

tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium (PubChem CID 163789922) has the molecular formula C25H36NO7S+ and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium.

Molecular Properties

Compound Nametert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium
PubChem CID163789922
Molecular FormulaC25H36NO7S+
Molecular Weight494.63 g/mol
Exact Mass494.22
IUPAC Nametert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium
SMILESC=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(CO[S+](CC)C(C)(C)C)cc1)C(=O)OCC=C
InChIInChI=1S/C25H35NO7S/c1-7-16-30-22(27)15-14-21(23(28)31-17-8-2)26-24(29)33-20-12-10-19(11-13-20)18-32-34(9-3)25(4,5)6/h7-8,10-13,21H,1-2,9,14-18H2,3-6H3/p+1/t21-,34?/m0/s1
InChIKeyMVTZDWIPKIZVFV-WABSOPGISA-O
XLogP4.25
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium?
The IUPAC name of tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium (CID 163789922) is tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium.
What is the SMILES notation for tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium?
The canonical SMILES for tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium is C=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(CO[S+](CC)C(C)(C)C)cc1)C(=O)OCC=C.
What is the InChIKey of tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium?
The InChIKey is MVTZDWIPKIZVFV-WABSOPGISA-O. The full InChI is InChI=1S/C25H35NO7S/c1-7-16-30-22(27)15-14-21(23(28)31-17-8-2)26-24(29)33-20-12-10-19(11-13-20)18-32-34(9-3)25(4,5)6/h7-8,10-13,21H,1-2,9,14-18H2,3-6H3/p+1/t21-,34?/m0/s1.
What are the key properties of tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium?
tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium has a molecular weight of 494.63 g/mol, XLogP of 4.25, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium is sourced from PubChem (CID 163789922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).