ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate

C25H30N2O6S — CID 166919673

IUPACethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate
SMILESC=C(CSCC(COC(=O)NCc1ccccc1)OC(=O)NCc1ccccc1)C(=O)OCC
InChIInChI=1S/C25H30N2O6S/c1-3-31-23(28)19(2)17-34-18-22(33-25(30)27-15-21-12-8-5-9-13-21)16-32-24(29)26-14-20-10-6-4-7-11-20/h4-13,22H,2-3,14-18H2,1H3,(H,26,29)(H,27,30)
InChIKeyQIQQZQGUDXGEKA-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.06
Rot. Bonds13

About ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate

ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate (PubChem CID 166919673) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate
PubChem CID166919673
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Nameethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate
SMILESC=C(CSCC(COC(=O)NCc1ccccc1)OC(=O)NCc1ccccc1)C(=O)OCC
InChIInChI=1S/C25H30N2O6S/c1-3-31-23(28)19(2)17-34-18-22(33-25(30)27-15-21-12-8-5-9-13-21)16-32-24(29)26-14-20-10-6-4-7-11-20/h4-13,22H,2-3,14-18H2,1H3,(H,26,29)(H,27,30)
InChIKeyQIQQZQGUDXGEKA-UHFFFAOYSA-N
XLogP4.06
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(Benzhydrylcarbamoyloxy)ethyl prop-2-enoate
CID 57588754
[2-(Benzylcarbamoyloxy)-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 57646219
[2-(Benzylcarbamoyloxy)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 57646222
[2-(Benzylcarbamoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 57646239
[2-[[3-[(Ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 58761474
2-[[3-[[2-(2-Methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 59017571
[(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate
CID 71167501
2-[2-[[4-[4-[(Dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 88988935
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89435109
2-(Benzylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 101732198
2-[[3-[[1-(2-Methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 122597496
2-[[3-[(1-Prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 122597557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate (CID 166919673) is ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate is C=C(CSCC(COC(=O)NCc1ccccc1)OC(=O)NCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate?
The InChIKey is QIQQZQGUDXGEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-3-31-23(28)19(2)17-34-18-22(33-25(30)27-15-21-12-8-5-9-13-21)16-32-24(29)26-14-20-10-6-4-7-11-20/h4-13,22H,2-3,14-18H2,1H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate?
ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate has a molecular weight of 486.59 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-bis(benzylcarbamoyloxy)propylsulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 166919673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).