[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C17H20N2O7S — CID 2103361

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O7S/c1-2-18(14-9-10-27(24,25)12-14)16(20)11-26-17(21)8-7-13-5-3-4-6-15(13)19(22)23/h3-8,14H,2,9-12H2,1H3/b8-7+/t14-/m1/s1
InChIKeyLAWYSQJKVXDBBO-HSBSLETESA-N
MW396.42 g/mol
LogP1.19
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2103361) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2103361
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O7S/c1-2-18(14-9-10-27(24,25)12-14)16(20)11-26-17(21)8-7-13-5-3-4-6-15(13)19(22)23/h3-8,14H,2,9-12H2,1H3/b8-7+/t14-/m1/s1
InChIKeyLAWYSQJKVXDBBO-HSBSLETESA-N
XLogP1.19
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2103361) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is LAWYSQJKVXDBBO-HSBSLETESA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-2-18(14-9-10-27(24,25)12-14)16(20)11-26-17(21)8-7-13-5-3-4-6-15(13)19(22)23/h3-8,14H,2,9-12H2,1H3/b8-7+/t14-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 396.42 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2103361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).