2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate

C21H30NO6PS2 — CID 54060122

IUPAC2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate
SMILESC=CCSP(=O)(CN(CC(=O)OCCOCC)C(=O)OCc1ccccc1)SCC=C
InChIInChI=1S/C21H30NO6PS2/c1-4-14-30-29(25,31-15-5-2)18-22(16-20(23)27-13-12-26-6-3)21(24)28-17-19-10-8-7-9-11-19/h4-5,7-11H,1-2,6,12-18H2,3H3
InChIKeyLZCAWYTVKRIUOG-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.19
Rot. Bonds16

About 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate

2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate (PubChem CID 54060122) has the molecular formula C21H30NO6PS2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate
PubChem CID54060122
Molecular FormulaC21H30NO6PS2
Molecular Weight487.58 g/mol
Exact Mass487.13
IUPAC Name2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate
SMILESC=CCSP(=O)(CN(CC(=O)OCCOCC)C(=O)OCc1ccccc1)SCC=C
InChIInChI=1S/C21H30NO6PS2/c1-4-14-30-29(25,31-15-5-2)18-22(16-20(23)27-13-12-26-6-3)21(24)28-17-19-10-8-7-9-11-19/h4-5,7-11H,1-2,6,12-18H2,3H3
InChIKeyLZCAWYTVKRIUOG-UHFFFAOYSA-N
XLogP5.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
ethyl 2-[benzyl(3-ethoxypropanoyl)amino]acetate
CID 78925570
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941
3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate
CID 84571932
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate
CID 18511878
benzyl 2-[but-3-enyl(ethyl)amino]acetate
CID 178116001
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate?
The IUPAC name of 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate (CID 54060122) is 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate.
What is the SMILES notation for 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate?
The canonical SMILES for 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate is C=CCSP(=O)(CN(CC(=O)OCCOCC)C(=O)OCc1ccccc1)SCC=C.
What is the InChIKey of 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate?
The InChIKey is LZCAWYTVKRIUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO6PS2/c1-4-14-30-29(25,31-15-5-2)18-22(16-20(23)27-13-12-26-6-3)21(24)28-17-19-10-8-7-9-11-19/h4-5,7-11H,1-2,6,12-18H2,3H3.
What are the key properties of 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate?
2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate has a molecular weight of 487.58 g/mol, XLogP of 5.19, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate is sourced from PubChem (CID 54060122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).